1-(cyclohexylmethyl)-N-methyl-5-{[2-(propan-2-yloxy)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 333920
• 分子式: C21H36N4O2
• 平均质量: 376.53614
• 单一同位素质量: 376.28382641
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NCCOC(C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCCOC(C)C)CC2)CC1CCCCC1
• InChI: InChI=1S/C21H36N4O2/c1-15(2)27-12-11-23-17-9-10-19-18(13-17)20(21(26)22-3)24-25(19)14-16-7-5-4-6-8-16/h15-17,23H,4-14H2,1-3H3,(H,22,26)
• InChIKey: SZZQGHBYIXFYJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-methyl-5-{[2-(propan-2-yloxy)ethyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-5-[(2-isopropoxyethyl)amino]-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-5-[(2-isopropoxyethyl)amino]-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.186456
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.22050697
• LogD (pH = 7.4): 1.180716
• Log P: 2.8572912
• 摩尔折射率: 120.1357 cm^3
• 极化性: 41.810486 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.19
• LOG S: -4.99
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7