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

• ChemBase编号: 761301
• 分子式: C28H27FN4O2S
• 平均质量: 502.6029832
• 单一同位素质量: 502.18387534
• SMILES: n1(c(nnc1SCc1c(F)cccc1)C(NC(=O)/C=C/c1ccc(cc1)OC)Cc1ccccc1)C
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)NC(c1nnc(n1C)SCc1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C28H27FN4O2S/c1-33-27(31-32-28(33)36-19-22-10-6-7-11-24(22)29)25(18-21-8-4-3-5-9-21)30-26(34)17-14-20-12-15-23(35-2)16-13-20/h3-17,25H,18-19H2,1-2H3,(H,30,34)/b17-14+
• InChIKey: HNMXMBODOVUZKF-SAPNQHFASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.013732
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.638472
• LogD (pH = 7.4): 5.638496
• Log P: 5.6384974
• 摩尔折射率: 144.4726 cm^3
• 极化性: 54.129963 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.25
• LOG S: -8.03
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9