3-(2-hydroxyphenyl)-N-[(5-methoxy-1H-indol-2-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 616945
• 分子式: C20H18N4O3
• 平均质量: 362.38192
• 单一同位素质量: 362.13789046
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCc1[nH]c2c(c1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C20H18N4O3/c1-27-14-6-7-16-12(9-14)8-13(22-16)11-21-20(26)18-10-17(23-24-18)15-4-2-3-5-19(15)25/h2-10,22,25H,11H2,1H3,(H,21,26)(H,23,24)
• InChIKey: UXOFHHQMRAWFFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-hydroxyphenyl)-N-[(5-methoxy-1H-indol-2-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(2-hydroxyphenyl)-N-[(5-methoxy-1H-indol-2-yl)methyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(2-hydroxyphenyl)-N-[(5-methoxy-1H-indol-2-yl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.813982
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 2.586605
• LogD (pH = 7.4): 2.5705562
• Log P: 2.5868225
• 摩尔折射率: 102.3829 cm^3
• 极化性: 40.693737 Å^3
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 4
• Log P: 1.23
• LOG S: -2.31
• 极化表面积: 103.03 Å^2
• 可自由旋转的化学键: 5