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N,5-dimethyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
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ChemBase ID:
341273
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Molecular Formular:
C19H21N5O2
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Molecular Mass:
351.40234
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Monoisotopic Mass:
351.16952494
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SMILES and InChIs
SMILES:
c1(c2c(n[nH]1)CCC(C2)C)C(=O)N(Cc1[nH]c(=O)c2c(n1)cccc2)C
Canonical SMILES:
CC1CCc2c(C1)c([nH]n2)C(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C
InChI:
InChI=1S/C19H21N5O2/c1-11-7-8-15-13(9-11)17(23-22-15)19(26)24(2)10-16-20-14-6-4-3-5-12(14)18(25)21-16/h3-6,11H,7-10H2,1-2H3,(H,22,23)(H,20,21,25)
InChIKey:
MOFLSMFYYSZQCU-UHFFFAOYSA-N
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Cite this record
CBID:341273 http://www.chembase.cn/molecule-341273.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N,5-dimethyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
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IUPAC Traditional name
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N,5-dimethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
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Synonyms
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N,5-dimethyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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9.63789
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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1.5828266
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LogD (pH = 7.4)
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1.5812068
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Log P
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1.5833821
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Molar Refractivity
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100.9325 cm3
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Polarizability
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36.256817 Å3
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Polar Surface Area
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90.45 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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1.14
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LOG S
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-2.74
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Polar Surface Area
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94.74 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent