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

• ChemBase编号: 847120
• 分子式: C23H26ClN5OS
• 平均质量: 456.00344
• 单一同位素质量: 455.15465916
• SMILES: n1(c(nnc1CNC(=O)C1(CC1)c1ccc(cc1)Cl)SCc1ccncc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)C2(CC2)c2ccc(cc2)Cl)nnc1SCc1ccncc1)C
• InChI: InChI=1S/C23H26ClN5OS/c1-16(2)14-29-20(27-28-22(29)31-15-17-7-11-25-12-8-17)13-26-21(30)23(9-10-23)18-3-5-19(24)6-4-18/h3-8,11-12,16H,9-10,13-15H2,1-2H3,(H,26,30)
• InChIKey: WQCSBMCFVXSQMF-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}cyclopropane-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}cyclopropane-1-carboxamide
• 别名: 1-(4-chlorophenyl)-N-({4-isobutyl-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 12.365733
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.057326
• LogD (pH = 7.4): 4.1675706
• Log P: 4.169234
• 摩尔折射率: 126.6512 cm^3
• 极化性: 48.301334 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: 2.01
• LOG S: -7.07
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8