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

• ChemBase编号: 824240
• 分子式: C16H16N6O
• 平均质量: 308.33784
• 单一同位素质量: 308.13855916
• SMILES: n1(ncnc1)c1c(CNC(=O)c2cnc(nc2)CC)cccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C16H16N6O/c1-2-15-18-8-13(9-19-15)16(23)20-7-12-5-3-4-6-14(12)22-11-17-10-21-22/h3-6,8-11H,2,7H2,1H3,(H,20,23)
• InChIKey: OUZXAYFDSHSBCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.140161
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1811008
• LogD (pH = 7.4): 1.1812099
• Log P: 1.1812121
• 摩尔折射率: 88.0971 cm^3
• 极化性: 32.611767 Å^3
• 极化表面积: 85.59 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: 1
• Log P: 0.86
• LOG S: -2.18
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5