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

• ChemBase编号: 757419
• 分子式: C20H27ClN4OS
• 平均质量: 406.97258
• 单一同位素质量: 406.15941018
• SMILES: n1(c(nnc1CCNC(=O)C1(c2ccc(cc2)Cl)CCC1)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CCNC(=O)C1(CCC1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H27ClN4OS/c1-14(2)13-27-19-24-23-17(25(19)3)9-12-22-18(26)20(10-4-11-20)15-5-7-16(21)8-6-15/h5-8,14H,4,9-13H2,1-3H3,(H,22,26)
• InChIKey: UNANVWISSPDRNH-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)cyclobutane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)cyclobutane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{2-[5-(isobutylthio)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 14.76733
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.3439574
• LogD (pH = 7.4): 4.3440137
• Log P: 4.3440146
• 摩尔折射率: 113.4959 cm^3
• 极化性: 43.29324 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: 2.8
• LOG S: -7.0
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 7