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

• ChemBase编号: 472439
• 分子式: C28H27FN4O2S
• 平均质量: 502.6029832
• 单一同位素质量: 502.18387534
• SMILES: n1(c(nnc1CCNC(=O)/C=C/c1ccc(cc1)OC)SCc1c(C)cccc1)c1ccc(cc1)F
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)NCCc1nnc(n1c1ccc(cc1)F)SCc1ccccc1C
• InChI: InChI=1S/C28H27FN4O2S/c1-20-5-3-4-6-22(20)19-36-28-32-31-26(33(28)24-12-10-23(29)11-13-24)17-18-30-27(34)16-9-21-7-14-25(35-2)15-8-21/h3-16H,17-19H2,1-2H3,(H,30,34)/b16-9+
• InChIKey: LKVMEJQPPIIXDI-CXUHLZMHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 5.8217993
• 摩尔折射率: 155.1972 cm^3
• 极化性: 54.81031 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false
• Acid pKa: 14.78289
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.8217726
• LogD (pH = 7.4): 5.821799

Provided by Chembridge

• Log P: 4.81
• LOG S: -8.82
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9
• 质子受体: 5
• 质子供体: 1