N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]-1H-indazole-3-carboxamide

• ChemBase编号: 531714
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NCC(c1n(ccn1)C)O
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)NCC(c1nccn1C)O
• InChI: InChI=1S/C14H15N5O2/c1-19-7-6-15-13(19)11(20)8-16-14(21)12-9-4-2-3-5-10(9)17-18-12/h2-7,11,20H,8H2,1H3,(H,16,21)(H,17,18)
• InChIKey: PNRMHBUAFGQWLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]-1H-indazole-3-carboxamide
• IUPAC传统名: N-[2-hydroxy-2-(1-methylimidazol-2-yl)ethyl]-1H-indazole-3-carboxamide
• 别名: N-[2-hydroxy-2-(1-methyl-1H-imidazol-2-yl)ethyl]-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.2255
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.17036454
• LogD (pH = 7.4): 0.16738032
• Log P: 0.18117426
• 摩尔折射率: 77.5049 cm^3
• 极化性: 29.960148 Å^3
• 极化表面积: 95.83 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: 5
• 质子供体: 3
• Log P: 0.07
• LOG S: -3.78
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 4