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N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
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ChemBase ID:
320461
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Molecular Formular:
C19H18N6O
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Molecular Mass:
346.38582
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Monoisotopic Mass:
346.15420923
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SMILES and InChIs
SMILES:
c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCc1n[nH]c(c1)C
Canonical SMILES:
O=C(c1nnn(c1)Cc1cccc2c1cccc2)NCc1n[nH]c(c1)C
InChI:
InChI=1S/C19H18N6O/c1-13-9-16(22-21-13)10-20-19(26)18-12-25(24-23-18)11-15-7-4-6-14-5-2-3-8-17(14)15/h2-9,12H,10-11H2,1H3,(H,20,26)(H,21,22)
InChIKey:
KZSMXUMCALDSIF-UHFFFAOYSA-N
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Cite this record
CBID:320461 http://www.chembase.cn/molecule-320461.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
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IUPAC Traditional name
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N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carboxamide
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Synonyms
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N-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-(1-naphthylmethyl)-1H-1,2,3-triazole-4-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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11.546109
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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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2.5038714
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LogD (pH = 7.4)
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2.5040073
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Log P
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2.504037
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Molar Refractivity
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110.9118 cm3
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Polarizability
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37.958954 Å3
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Polar Surface Area
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88.49 Å2
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Rotatable Bonds
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5
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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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1.91
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LOG S
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-3.36
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Polar Surface Area
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88.49 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent