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

• ChemBase编号: 433649
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCC(CO)(C)C)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: OCC(CNC1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccccc1)C)(C)C
• InChI: InChI=1S/C22H32N4O2/c1-22(2,15-27)14-23-17-10-11-19-18(12-17)20(24-26(19)4)21(28)25(3)13-16-8-6-5-7-9-16/h5-9,17,23,27H,10-15H2,1-4H3
• InChIKey: UYSKFHSUULMGMA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.088727
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8638376
• LogD (pH = 7.4): 0.24574794
• Log P: 2.3062825
• 摩尔折射率: 123.6061 cm^3
• 极化性: 42.847324 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 1.46
• LOG S: -3.94
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 7