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

• ChemBase ID: 721678
• Molecular Formular: C24H34N4O2
• Molecular Mass: 410.55236
• Monoisotopic Mass: 410.26817635
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC1(O)CCCCC1)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CC(NCC1(O)CCCCC1)CC2)C)Cc1ccccc1
• InChI: InChI=1S/C24H34N4O2/c1-27(16-18-9-5-3-6-10-18)23(29)22-20-15-19(11-12-21(20)28(2)26-22)25-17-24(30)13-7-4-8-14-24/h3,5-6,9-10,19,25,30H,4,7-8,11-17H2,1-2H3
• InChIKey: KKRRIFCMZJAZGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.421447
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.18138316
• LogD (pH = 7.4): 0.87965226
• Log P: 2.9976869
• Molar Refractivity: 130.8852 cm^3
• Polarizability: 45.80196 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.38
• LOG S: -4.99
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 6