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

• ChemBase编号: 326672
• 分子式: C25H30N4O2S
• 平均质量: 450.5963
• 单一同位素质量: 450.20894722
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1ccc(cc1)OC)SCCc1ccccc1)CC(C)C
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)NCc1nnc(n1CC(C)C)SCCc1ccccc1
• InChI: InChI=1S/C25H30N4O2S/c1-19(2)18-29-23(27-28-25(29)32-16-15-20-7-5-4-6-8-20)17-26-24(30)14-11-21-9-12-22(31-3)13-10-21/h4-14,19H,15-18H2,1-3H3,(H,26,30)/b14-11+
• InChIKey: OYCXTSVYCAUYDI-SDNWHVSQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.180265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.80364
• LogD (pH = 7.4): 4.8036685
• Log P: 4.803669
• 摩尔折射率: 133.6425 cm^3
• 极化性: 50.338127 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.22
• LOG S: -7.46
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9