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

• ChemBase编号: 408168
• 分子式: C19H19ClN4O
• 平均质量: 354.83336
• 单一同位素质量: 354.12473893
• SMILES: n1(c(nnc1)CCC(=O)NC(c1ccc(cc1)Cl)c1ccccc1)C
• Canonical SMILES: Clc1ccc(cc1)C(c1ccccc1)NC(=O)CCc1nncn1C
• InChI: InChI=1S/C19H19ClN4O/c1-24-13-21-23-17(24)11-12-18(25)22-19(14-5-3-2-4-6-14)15-7-9-16(20)10-8-15/h2-10,13,19H,11-12H2,1H3,(H,22,25)
• InChIKey: LVWPOUNSDJIGSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.492627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5952451
• LogD (pH = 7.4): 2.595414
• Log P: 2.5954192
• 摩尔折射率: 99.8788 cm^3
• 极化性: 37.64244 Å^3
• 极化表面积: 59.81 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: 1
• Log P: 2.56
• LOG S: -3.97
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6