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

• ChemBase编号: 381062
• 分子式: C22H24ClN5OS
• 平均质量: 441.97686
• 单一同位素质量: 441.13900909
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1c(Cl)cccc1)SCc1ccncc1)CC(C)C
• Canonical SMILES: O=C(NCc1nnc(n1CC(C)C)SCc1ccncc1)/C=C/c1ccccc1Cl
• InChI: InChI=1S/C22H24ClN5OS/c1-16(2)14-28-20(26-27-22(28)30-15-17-9-11-24-12-10-17)13-25-21(29)8-7-18-5-3-4-6-19(18)23/h3-12,16H,13-15H2,1-2H3,(H,25,29)/b8-7+
• InChIKey: XBWFKTMHHGVBDA-BQYQJAHWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.465065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.947143
• LogD (pH = 7.4): 4.057392
• Log P: 4.0590515
• 摩尔折射率: 125.0722 cm^3
• 极化性: 47.024536 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: 2.98
• LOG S: -6.75
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8