3-(4-hydroxyphenyl)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 778185
• 分子式: C19H16N6O2
• 平均质量: 360.36934
• 单一同位素质量: 360.13347378
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C19H16N6O2/c26-15-7-5-13(6-8-15)16-9-17(24-23-16)19(27)21-10-14-3-1-2-4-18(14)25-12-20-11-22-25/h1-9,11-12,26H,10H2,(H,21,27)(H,23,24)
• InChIKey: IHQHZUWVJZHDEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.147595
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.1248138
• LogD (pH = 7.4): 2.1174212
• Log P: 2.1250296
• 摩尔折射率: 102.4915 cm^3
• 极化性: 39.150604 Å^3
• 极化表面积: 108.72 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: 5
• 质子供体: 3
• Log P: 0.75
• LOG S: -1.89
• 极化表面积: 108.72 Å^2
• 可自由旋转的化学键: 5