1-(cyclohexylmethyl)-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 649242
• 分子式: C20H34N4O2
• 平均质量: 362.50956
• 单一同位素质量: 362.26817635
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NC(CO)(C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)NC(CO)(C)C)CC1CCCCC1
• InChI: InChI=1S/C20H34N4O2/c1-20(2,13-25)22-15-9-10-17-16(11-15)18(19(26)21-3)23-24(17)12-14-7-5-4-6-8-14/h14-15,22,25H,4-13H2,1-3H3,(H,21,26)
• InChIKey: ZQQHKCHZRPCKDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-5-[(1-hydroxy-2-methylpropan-2-yl)amino]-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-5-[(2-hydroxy-1,1-dimethylethyl)amino]-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.090756
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0062382
• LogD (pH = 7.4): 0.21497826
• Log P: 2.1379335
• 摩尔折射率: 115.2741 cm^3
• 极化性: 39.89907 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: 2.44
• LOG S: -3.94
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 6