1-(4-chlorophenyl)-N-{1-[5-(ethylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}cyclopropane-1-carboxamide

• ChemBase编号: 393709
• 分子式: C17H21ClN4OS
• 平均质量: 364.89284
• 单一同位素质量: 364.11245999
• SMILES: n1(c(nnc1SCC)C(NC(=O)C1(CC1)c1ccc(cc1)Cl)C)C
• Canonical SMILES: CCSc1nnc(n1C)C(NC(=O)C1(CC1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C17H21ClN4OS/c1-4-24-16-21-20-14(22(16)3)11(2)19-15(23)17(9-10-17)12-5-7-13(18)8-6-12/h5-8,11H,4,9-10H2,1-3H3,(H,19,23)
• InChIKey: PVRWHBNYQNQXKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{1-[5-(ethylsulfanyl)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}cyclopropane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{1-[5-(ethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]ethyl}cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{1-[5-(ethylthio)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.069392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3436751
• LogD (pH = 7.4): 3.3436937
• Log P: 3.3437023
• 摩尔折射率: 99.6938 cm^3
• 极化性: 37.78001 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -6.02
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5