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

• ChemBase编号: 404306
• 分子式: C19H25ClN4OS
• 平均质量: 392.946
• 单一同位素质量: 392.14376012
• SMILES: n1(c(nnc1CNC(=O)C1(c2ccc(cc2)Cl)CCC1)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CNC(=O)C1(CCC1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C19H25ClN4OS/c1-13(2)12-26-18-23-22-16(24(18)3)11-21-17(25)19(9-4-10-19)14-5-7-15(20)8-6-14/h5-8,13H,4,9-12H2,1-3H3,(H,21,25)
• InChIKey: DWCXZNBRESBXRC-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)cyclobutane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-({4-methyl-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl}methyl)cyclobutane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-{[5-(isobutylthio)-4-methyl-4H-1,2,4-triazol-3-yl]methyl}cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.512854
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.1069713
• LogD (pH = 7.4): 4.1069984
• Log P: 4.107002
• 摩尔折射率: 108.7965 cm^3
• 极化性: 41.454254 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: 2.5
• LOG S: -6.32
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6