3-(3-chlorophenyl)-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-3-phenylpropanamide

• ChemBase编号: 336793
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: n1c(n(nc1)C)CCNC(=O)CC(c1cc(Cl)ccc1)c1ccccc1
• Canonical SMILES: Clc1cccc(c1)C(c1ccccc1)CC(=O)NCCc1ncnn1C
• InChI: InChI=1S/C20H21ClN4O/c1-25-19(23-14-24-25)10-11-22-20(26)13-18(15-6-3-2-4-7-15)16-8-5-9-17(21)12-16/h2-9,12,14,18H,10-11,13H2,1H3,(H,22,26)
• InChIKey: ALVRCLGFWBAXOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.8567705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2730541
• LogD (pH = 7.4): 3.2731555
• Log P: 3.2731566
• 摩尔折射率: 114.8504 cm^3
• 极化性: 39.478096 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 2.69
• LOG S: -4.19
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7