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

• ChemBase编号: 409939
• 分子式: C23H38N4O2
• 平均质量: 402.57342
• 单一同位素质量: 402.29947648
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NCC1(O)CCCCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)NCC1(O)CCCCC1)CC1CCCCC1
• InChI: InChI=1S/C23H38N4O2/c1-24-22(28)21-19-14-18(25-16-23(29)12-6-3-7-13-23)10-11-20(19)27(26-21)15-17-8-4-2-5-9-17/h17-18,25,29H,2-16H2,1H3,(H,24,28)
• InChIKey: OKSBNIRNYFNIEO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.987215
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.015073405
• LogD (pH = 7.4): 1.0469805
• Log P: 3.163821
• 摩尔折射率: 127.1209 cm^3
• 极化性: 44.692345 Å^3
• 极化表面积: 79.18 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: 3
• Log P: 3.75
• LOG S: -5.38
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6