4-(3-benzyl-1H-1,2,4-triazol-5-yl)-N-(3-chlorophenyl)butanamide

• ChemBase编号: 767416
• 分子式: C19H19ClN4O
• 平均质量: 354.83336
• 单一同位素质量: 354.12473893
• SMILES: n1c(n[nH]c1CCCC(=O)Nc1cc(Cl)ccc1)Cc1ccccc1
• Canonical SMILES: O=C(Nc1cccc(c1)Cl)CCCc1[nH]nc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H19ClN4O/c20-15-8-4-9-16(13-15)21-19(25)11-5-10-17-22-18(24-23-17)12-14-6-2-1-3-7-14/h1-4,6-9,13H,5,10-12H2,(H,21,25)(H,22,23,24)
• InChIKey: NMWHGRAFIVFHTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-benzyl-1H-1,2,4-triazol-5-yl)-N-(3-chlorophenyl)butanamide
• IUPAC传统名: 4-(5-benzyl-2H-1,2,4-triazol-3-yl)-N-(3-chlorophenyl)butanamide
• 别名: 4-(3-benzyl-1H-1,2,4-triazol-5-yl)-N-(3-chlorophenyl)butanamide

理论计算性质

JChem

• Acid pKa: 8.360947
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.4328485
• LogD (pH = 7.4): 4.3897514
• Log P: 4.43351
• 摩尔折射率: 101.2829 cm^3
• 极化性: 37.630436 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 3.79
• LOG S: -5.03
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7