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

• ChemBase编号: 781198
• 分子式: C24H28ClN5OS
• 平均质量: 470.03002
• 单一同位素质量: 469.17030922
• SMILES: n1(c(nnc1CNC(=O)C1(c2ccc(cc2)Cl)CCC1)SCc1ccncc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)C2(CCC2)c2ccc(cc2)Cl)nnc1SCc1ccncc1)C
• InChI: InChI=1S/C24H28ClN5OS/c1-17(2)15-30-21(28-29-23(30)32-16-18-8-12-26-13-9-18)14-27-22(31)24(10-3-11-24)19-4-6-20(25)7-5-19/h4-9,12-13,17H,3,10-11,14-16H2,1-2H3,(H,27,31)
• InChIKey: BGWUGIJTZFRHJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-4H-1,2,4-triazol-3-yl]methyl}cyclobutane-1-carboxamide
• IUPAC传统名: 1-(4-chlorophenyl)-N-{[4-(2-methylpropyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}cyclobutane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-({4-isobutyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)cyclobutanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.419499
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5018945
• LogD (pH = 7.4): 4.6121397
• Log P: 4.6138024
• 摩尔折射率: 131.2522 cm^3
• 极化性: 50.140503 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -5.79
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8