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N-[(5-fluoro-2-methylphenyl)methyl]-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
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ChemBase ID:
470701
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Molecular Formular:
C23H29FN4O2
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Molecular Mass:
412.5003632
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Monoisotopic Mass:
412.22745441
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SMILES and InChIs
SMILES:
c1(c2c(n(n1)CC=C)CCC(C2)NCc1c(ccc(c1)F)C)C(=O)N1CCOCC1
Canonical SMILES:
C=CCn1nc(c2c1CCC(C2)NCc1cc(F)ccc1C)C(=O)N1CCOCC1
InChI:
InChI=1S/C23H29FN4O2/c1-3-8-28-21-7-6-19(25-15-17-13-18(24)5-4-16(17)2)14-20(21)22(26-28)23(29)27-9-11-30-12-10-27/h3-5,13,19,25H,1,6-12,14-15H2,2H3
InChIKey:
JNFPHDSHFRYVHS-UHFFFAOYSA-N
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Cite this record
CBID:470701 http://www.chembase.cn/molecule-470701.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(5-fluoro-2-methylphenyl)methyl]-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
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IUPAC Traditional name
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N-[(5-fluoro-2-methylphenyl)methyl]-3-(morpholine-4-carbonyl)-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazol-5-amine
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Synonyms
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1-allyl-N-(5-fluoro-2-methylbenzyl)-3-(4-morpholinylcarbonyl)-4,5,6,7-tetrahydro-1H-indazol-5-amine
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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)
H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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0.009010823
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LogD (pH = 7.4)
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1.2950361
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Log P
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3.1336224
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Molar Refractivity
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127.1839 cm3
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Polarizability
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43.465687 Å3
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Polar Surface Area
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59.39 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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2.2
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LOG S
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-4.71
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Polar Surface Area
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59.39 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent