1-[1-(3,4-dichlorophenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide

• ChemBase编号: 494172
• 分子式: C15H16Cl2N4OS
• 平均质量: 371.28474
• 单一同位素质量: 370.04218751
• SMILES: C1(c2n(nc(n2)CCSC)c2cc(c(cc2)Cl)Cl)(CC1)C(=O)N
• Canonical SMILES: CSCCc1nn(c(n1)C1(CC1)C(=O)N)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C15H16Cl2N4OS/c1-23-7-4-12-19-14(15(5-6-15)13(18)22)21(20-12)9-2-3-10(16)11(17)8-9/h2-3,8H,4-7H2,1H3,(H2,18,22)
• InChIKey: VLKZFAONYZQQEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(3,4-dichlorophenyl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[2-(3,4-dichlorophenyl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
• 别名: 1-{1-(3,4-dichlorophenyl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.397053
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8417506
• LogD (pH = 7.4): 3.8417625
• Log P: 3.8417628
• 摩尔折射率: 94.7893 cm^3
• 极化性: 36.679764 Å^3
• 极化表面积: 73.8 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: 2.29
• LOG S: -3.86
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 6