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

• ChemBase编号: 493339
• 分子式: C27H25FN4O2S
• 平均质量: 488.5764032
• 单一同位素质量: 488.16822528
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1cc(F)ccc1)SCCc1ccccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)/C=C/c2cccc(c2)F)nnc1SCCc1ccccc1
• InChI: InChI=1S/C27H25FN4O2S/c1-34-24-12-6-11-23(18-24)32-25(19-29-26(33)14-13-21-9-5-10-22(28)17-21)30-31-27(32)35-16-15-20-7-3-2-4-8-20/h2-14,17-18H,15-16,19H2,1H3,(H,29,33)/b14-13+
• InChIKey: VHRAPOQNOUUWJS-BUHFOSPRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.580954
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 5.360011
• LogD (pH = 7.4): 5.360026
• Log P: 5.3600264
• 摩尔折射率: 150.2116 cm^3
• 极化性: 52.971542 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: 4.86
• LOG S: -8.6
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9