4-(4-chlorophenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]butanamide

• ChemBase编号: 498876
• 分子式: C14H17ClN4OS
• 平均质量: 324.82898
• 单一同位素质量: 324.08115986
• SMILES: n1c([nH]nc1)SCCNC(=O)CCCc1ccc(Cl)cc1
• Canonical SMILES: O=C(NCCSc1ncn[nH]1)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C14H17ClN4OS/c15-12-6-4-11(5-7-12)2-1-3-13(20)16-8-9-21-14-17-10-18-19-14/h4-7,10H,1-3,8-9H2,(H,16,20)(H,17,18,19)
• InChIKey: BEJALRVOCWJSKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.407513
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.987854
• LogD (pH = 7.4): 2.706099
• Log P: 2.9930766
• 摩尔折射率: 87.4772 cm^3
• 极化性: 33.065594 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.56
• LOG S: -3.75
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8