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

• ChemBase编号: 336909
• 分子式: C24H29N5O3S
• 平均质量: 467.58376
• 单一同位素质量: 467.19911081
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1ccc(cc1)OC)SCCN(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)NCc1nnc(n1c1cccc(c1)OC)SCCN(C)C
• InChI: InChI=1S/C24H29N5O3S/c1-28(2)14-15-33-24-27-26-22(29(24)19-6-5-7-21(16-19)32-4)17-25-23(30)13-10-18-8-11-20(31-3)12-9-18/h5-13,16H,14-15,17H2,1-4H3,(H,25,30)/b13-10+
• InChIKey: DOKVFQKGHUJUIH-JLHYYAGUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.140336
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.11320985
• LogD (pH = 7.4): 1.8776754
• Log P: 2.9092557
• 摩尔折射率: 145.2639 cm^3
• 极化性: 51.531292 Å^3
• 极化表面积: 81.51 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: 7
• 质子供体: 1
• Log P: 2.48
• LOG S: -5.21
• 极化表面积: 81.51 Å^2
• 可自由旋转的化学键: 8