4-hydroxy-N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 660807
• 分子式: C18H16N8O2
• 平均质量: 376.37204
• 单一同位素质量: 376.13962179
• SMILES: c1(c(nc(nc1)Cn1ncnc1)O)C(=O)NCc1c(n2cncc2)cccc1
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1ncnc1)NCc1ccccc1n1ccnc1
• InChI: InChI=1S/C18H16N8O2/c27-17(14-8-21-16(24-18(14)28)9-26-12-20-10-23-26)22-7-13-3-1-2-4-15(13)25-6-5-19-11-25/h1-6,8,10-12H,7,9H2,(H,22,27)(H,21,24,28)
• InChIKey: CVJZSUDYMLURLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.776296
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.6936619
• LogD (pH = 7.4): 1.2268981
• Log P: 1.2631876
• 摩尔折射率: 123.7536 cm^3
• 极化性: 37.82856 Å^3
• 极化表面积: 123.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.54
• 极化表面积: 123.64 Å^2
• 可自由旋转的化学键: 6