3-(4-methoxyphenyl)-3-phenyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}propanamide

• ChemBase编号: 500171
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1(c(nnc1)CNC(=O)CC(c1ccc(cc1)OC)c1ccccc1)C(C)C
• Canonical SMILES: COc1ccc(cc1)C(c1ccccc1)CC(=O)NCc1nncn1C(C)C
• InChI: InChI=1S/C22H26N4O2/c1-16(2)26-15-24-25-21(26)14-23-22(27)13-20(17-7-5-4-6-8-17)18-9-11-19(28-3)12-10-18/h4-12,15-16,20H,13-14H2,1-3H3,(H,23,27)
• InChIKey: YDCWEVHCUAAPNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methoxyphenyl)-3-phenyl-N-{[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}propanamide
• IUPAC传统名: N-[(4-isopropyl-1,2,4-triazol-3-yl)methyl]-3-(4-methoxyphenyl)-3-phenylpropanamide
• 别名: N-[(4-isopropyl-4H-1,2,4-triazol-3-yl)methyl]-3-(4-methoxyphenyl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 13.458412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.451112
• LogD (pH = 7.4): 2.4512231
• Log P: 2.451225
• 摩尔折射率: 110.967 cm^3
• 极化性: 41.98144 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.28
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8