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

• ChemBase编号: 479411
• 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)NCC(CO)(C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(NCC(CO)(C)C)CC2)CC1CCCCC1
• InChI: InChI=1S/C21H36N4O2/c1-21(2,14-26)13-23-16-9-10-18-17(11-16)19(20(27)22-3)24-25(18)12-15-7-5-4-6-8-15/h15-16,23,26H,4-14H2,1-3H3,(H,22,27)
• InChIKey: LAICVVSZNYMEEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.135219
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.69750106
• LogD (pH = 7.4): 0.41311026
• Log P: 2.4724166
• 摩尔折射率: 119.8418 cm^3
• 极化性: 41.738434 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.83
• LOG S: -4.37
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 7