2-ethyl-N-{[4-(2-phenylethyl)-4H-1,2,4-triazol-3-yl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 608535
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1(c(nnc1)CNC(=O)c1cnc(nc1)CC)CCc1ccccc1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NCc1nncn1CCc1ccccc1
• InChI: InChI=1S/C18H20N6O/c1-2-16-19-10-15(11-20-16)18(25)21-12-17-23-22-13-24(17)9-8-14-6-4-3-5-7-14/h3-7,10-11,13H,2,8-9,12H2,1H3,(H,21,25)
• InChIKey: ZEVVXTUNVVWCSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.015843
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0773065
• LogD (pH = 7.4): 1.0774341
• Log P: 1.0774367
• 摩尔折射率: 97.3236 cm^3
• 极化性: 35.480526 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 1.17
• LOG S: -2.65
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7