4-hydroxy-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(phenoxymethyl)pyrimidine-5-carboxamide

• ChemBase编号: 417782
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: c1(c(nc(nc1)COc1ccccc1)O)C(=O)NCCc1n(cnn1)C
• Canonical SMILES: O=C(c1cnc(nc1O)COc1ccccc1)NCCc1nncn1C
• InChI: InChI=1S/C17H18N6O3/c1-23-11-20-22-15(23)7-8-18-16(24)13-9-19-14(21-17(13)25)10-26-12-5-3-2-4-6-12/h2-6,9,11H,7-8,10H2,1H3,(H,18,24)(H,19,21,25)
• InChIKey: HFBWTWRQSJPLRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(phenoxymethyl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-[2-(4-methyl-1,2,4-triazol-3-yl)ethyl]-2-(phenoxymethyl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(phenoxymethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.573019
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.1039965
• LogD (pH = 7.4): 1.1038858
• Log P: 1.1041707
• 摩尔折射率: 96.285 cm^3
• 极化性: 35.13887 Å^3
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.52
• LOG S: -2.23
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 7