4-{[2-(hydroxymethyl)phenyl]methyl}-N-(1H-indazol-5-yl)piperazine-1-carboxamide

• ChemBase编号: 847124
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: C(=O)(N1CCN(Cc2c(CO)cccc2)CC1)Nc1cc2c([nH]nc2)cc1
• Canonical SMILES: OCc1ccccc1CN1CCN(CC1)C(=O)Nc1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C20H23N5O2/c26-14-16-4-2-1-3-15(16)13-24-7-9-25(10-8-24)20(27)22-18-5-6-19-17(11-18)12-21-23-19/h1-6,11-12,26H,7-10,13-14H2,(H,21,23)(H,22,27)
• InChIKey: LJJQTZHFJVTFDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(hydroxymethyl)phenyl]methyl}-N-(1H-indazol-5-yl)piperazine-1-carboxamide
• IUPAC传统名: 4-{[2-(hydroxymethyl)phenyl]methyl}-N-(1H-indazol-5-yl)piperazine-1-carboxamide
• 别名: 4-[2-(hydroxymethyl)benzyl]-N-1H-indazol-5-ylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.111999
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.2365897
• LogD (pH = 7.4): 1.3746538
• Log P: 1.4520676
• 摩尔折射率: 106.8848 cm^3
• 极化性: 40.86491 Å^3
• 极化表面积: 84.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.92
• LOG S: -2.65
• 极化表面积: 84.49 Å^2
• 可自由旋转的化学键: 4