5-[4-(hydroxymethyl)piperidin-1-yl]-1-methyl-N-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 669783
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: c12c(nn(c1CCC(C2)N1CCC(CC1)CO)C)C(=O)NCCc1ccccc1
• Canonical SMILES: OCC1CCN(CC1)C1CCc2c(C1)c(nn2C)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C23H32N4O2/c1-26-21-8-7-19(27-13-10-18(16-28)11-14-27)15-20(21)22(25-26)23(29)24-12-9-17-5-3-2-4-6-17/h2-6,18-19,28H,7-16H2,1H3,(H,24,29)
• InChIKey: IOZRMECDFRRUIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.01
• LOG S: -5.29
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 127.3844 cm^3
• 极化性: 43.962753 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.263371
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.65764487
• LogD (pH = 7.4): 1.0986903
• Log P: 2.1914432