3-(2-hydroxyphenyl)-N-[2-(1H-pyrrol-1-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 646254
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCn1cccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCCn1cccc1
• InChI: InChI=1S/C16H16N4O2/c21-15-6-2-1-5-12(15)13-11-14(19-18-13)16(22)17-7-10-20-8-3-4-9-20/h1-6,8-9,11,21H,7,10H2,(H,17,22)(H,18,19)
• InChIKey: LTMLJWXMZGPISL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.816045
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.106322
• LogD (pH = 7.4): 2.0903475
• Log P: 2.1065388
• 摩尔折射率: 84.0876 cm^3
• 极化性: 32.516087 Å^3
• 极化表面积: 82.94 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: 3
• 质子供体: 3
• Log P: 0.45
• LOG S: -1.17
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 5