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

• ChemBase编号: 493110
• 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)NCCc1ccccc1
• Canonical SMILES: OCC(CNC1CCc2c(C1)c(nn2C)C(=O)NCCc1ccccc1)(C)C
• InChI: InChI=1S/C22H32N4O2/c1-22(2,15-27)14-24-17-9-10-19-18(13-17)20(25-26(19)3)21(28)23-12-11-16-7-5-4-6-8-16/h4-8,17,24,27H,9-15H2,1-3H3,(H,23,28)
• InChIKey: PDUCKRIQEJRSFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.227321
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.79893243
• LogD (pH = 7.4): 0.31024775
• Log P: 2.3712678
• 摩尔折射率: 123.4644 cm^3
• 极化性: 42.849438 Å^3
• 极化表面积: 79.18 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: 3
• Log P: 2.27
• LOG S: -4.82
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 8