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

• ChemBase编号: 749556
• 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(n2nccc2)cccc1
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1ncnc1)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C18H16N8O2/c27-17(14-9-20-16(24-18(14)28)10-25-12-19-11-23-25)21-8-13-4-1-2-5-15(13)26-7-3-6-22-26/h1-7,9,11-12H,8,10H2,(H,21,27)(H,20,24,28)
• InChIKey: LTZWQWMHCSXRHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.775432
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.5558448
• LogD (pH = 7.4): 1.5559361
• Log P: 1.556117
• 摩尔折射率: 114.1669 cm^3
• 极化性: 37.82023 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: 0.47
• LOG S: -2.35
• 极化表面积: 123.64 Å^2
• 可自由旋转的化学键: 6