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

• ChemBase编号: 721678
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-{[(1-hydroxycyclohexyl)methyl]amino}-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-5-{[(1-hydroxycyclohexyl)methyl]amino}-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-5-{[(1-hydroxycyclohexyl)methyl]amino}-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.421447
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.18138316
• LogD (pH = 7.4): 0.87965226
• Log P: 2.9976869
• 摩尔折射率: 130.8852 cm^3
• 极化性: 45.80196 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.38
• LOG S: -4.99
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6