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

• ChemBase ID: 675587
• Molecular Formular: C24H27ClN4O
• Molecular Mass: 422.95038
• Monoisotopic Mass: 422.18733918
• SMILES: c1(c2c(n(n1)Cc1ccccc1)CCC(C2)NCc1cc(Cl)ccc1)C(=O)N(C)C
• Canonical SMILES: Clc1cccc(c1)CNC1CCc2c(C1)c(nn2Cc1ccccc1)C(=O)N(C)C
• InChI: InChI=1S/C24H27ClN4O/c1-28(2)24(30)23-21-14-20(26-15-18-9-6-10-19(25)13-18)11-12-22(21)29(27-23)16-17-7-4-3-5-8-17/h3-10,13,20,26H,11-12,14-16H2,1-2H3
• InChIKey: LDYHQPQQLKBZQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.95
• LOG S: -5.98
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 1

JChem

• Molar Refractivity: 133.1065 cm^3
• Polarizability: 46.31548 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1626362
• LogD (pH = 7.4): 2.4300714
• Log P: 4.2932673