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

• ChemBase编号: 339229
• 分子式: C18H23ClN4OS
• 平均质量: 378.91942
• 单一同位素质量: 378.12811006
• SMILES: n1(c(nnc1CNC(=O)C1(CC1)c1ccc(cc1)Cl)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CNC(=O)C1(CC1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C18H23ClN4OS/c1-12(2)11-25-17-22-21-15(23(17)3)10-20-16(24)18(8-9-18)13-4-6-14(19)7-5-13/h4-7,12H,8-11H2,1-3H3,(H,20,24)
• InChIKey: UFBPETOAMSKWBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.449903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6624026
• LogD (pH = 7.4): 3.6624293
• Log P: 3.6624331
• 摩尔折射率: 104.1955 cm^3
• 极化性: 39.61687 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -6.15
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6