3-(4-hydroxyphenyl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 433581
• 分子式: C20H17N5O2
• 平均质量: 359.38128
• 单一同位素质量: 359.13822481
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCc1cc(n2nccc2)ccc1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H17N5O2/c26-17-7-5-15(6-8-17)18-12-19(24-23-18)20(27)21-13-14-3-1-4-16(11-14)25-10-2-9-22-25/h1-12,26H,13H2,(H,21,27)(H,23,24)
• InChIKey: CITKBZVGAHUINY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-hydroxyphenyl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-hydroxyphenyl)-N-{[3-(pyrazol-1-yl)phenyl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-(4-hydroxyphenyl)-N-[3-(1H-pyrazol-1-yl)benzyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.147623
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.8113735
• LogD (pH = 7.4): 2.803942
• Log P: 2.8115492
• 摩尔折射率: 103.3174 cm^3
• 极化性: 40.041313 Å^3
• 极化表面积: 95.83 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: 3
• Log P: 1.54
• LOG S: -2.56
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 5