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

• ChemBase编号: 336371
• 分子式: C19H25ClN4OS
• 平均质量: 392.946
• 单一同位素质量: 392.14376012
• SMILES: n1(c(nnc1CCNC(=O)C1(CC1)c1ccc(cc1)Cl)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CCNC(=O)C1(CC1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H25ClN4OS/c1-13(2)12-26-18-23-22-16(24(18)3)8-11-21-17(25)19(9-10-19)14-4-6-15(20)7-5-14/h4-7,13H,8-12H2,1-3H3,(H,21,25)
• InChIKey: HTZYGLJKCURPDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.70897
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8993888
• LogD (pH = 7.4): 3.8994453
• Log P: 3.899446
• 摩尔折射率: 108.8949 cm^3
• 极化性: 41.45514 Å^3
• 极化表面积: 59.81 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: 4
• 质子供体: 1
• Log P: 2.24
• LOG S: -6.79
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7