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

• ChemBase编号: 634033
• 分子式: C19H19ClN4O
• 平均质量: 354.83336
• 单一同位素质量: 354.12473893
• SMILES: n1nc([nH]c1CNC(=O)CC(c1cc(Cl)ccc1)c1ccccc1)C
• Canonical SMILES: Clc1cccc(c1)C(c1ccccc1)CC(=O)NCc1nnc([nH]1)C
• InChI: InChI=1S/C19H19ClN4O/c1-13-22-18(24-23-13)12-21-19(25)11-17(14-6-3-2-4-7-14)15-8-5-9-16(20)10-15/h2-10,17H,11-12H2,1H3,(H,21,25)(H,22,23,24)
• InChIKey: RWKJOOLLCMWEHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.326991
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3382363
• LogD (pH = 7.4): 2.3384862
• Log P: 2.3389466
• 摩尔折射率: 99.6852 cm^3
• 极化性: 37.649326 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.28
• LOG S: -5.42
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6