1-benzyl-5-{[(3-fluoro-4-methylphenyl)methyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase ID: 848134
• Molecular Formular: C25H29FN4O
• Molecular Mass: 420.5223632
• Monoisotopic Mass: 420.23253979
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCc1cc(c(cc1)C)F)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(CC2)NCc1ccc(c(c1)F)C)Cc1ccccc1)C
• InChI: InChI=1S/C25H29FN4O/c1-17-9-10-19(13-22(17)26)15-27-20-11-12-23-21(14-20)24(25(31)29(2)3)28-30(23)16-18-7-5-4-6-8-18/h4-10,13,20,27H,11-12,14-16H2,1-3H3
• InChIKey: VUIPZFNOQVIUNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-{[(3-fluoro-4-methylphenyl)methyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC Traditional name: 1-benzyl-5-{[(3-fluoro-4-methylphenyl)methyl]amino}-N,N-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• Synonyms: 1-benzyl-5-[(3-fluoro-4-methylbenzyl)amino]-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2224698
• LogD (pH = 7.4): 2.513656
• Log P: 4.345346
• Molar Refractivity: 133.5593 cm^3
• Polarizability: 45.870323 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.88
• LOG S: -6.08
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6