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

• ChemBase编号: 471245
• 分子式: C23H27N5O2S
• 平均质量: 437.55778
• 单一同位素质量: 437.18854613
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1ccc(cc1)OC)SCc1ccncc1)CC(C)C
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)NCc1nnc(n1CC(C)C)SCc1ccncc1
• InChI: InChI=1S/C23H27N5O2S/c1-17(2)15-28-21(26-27-23(28)31-16-19-10-12-24-13-11-19)14-25-22(29)9-6-18-4-7-20(30-3)8-5-18/h4-13,17H,14-16H2,1-3H3,(H,25,29)/b9-6+
• InChIKey: PPTLWHRXRDLAGS-RMKNXTFCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.185427
• LogD (pH = 7.4): 3.295676
• Log P: 3.2973354
• 摩尔折射率: 126.7306 cm^3
• 极化性: 47.669834 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.19
• LOG S: -6.0
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8