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

• ChemBase编号: 472286
• 分子式: C22H20ClFN4O2S
• 平均质量: 458.9362032
• 单一同位素质量: 458.0979528
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1cc(F)ccc1)SCC(=C)Cl)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)/C=C/c2cccc(c2)F)nnc1SCC(=C)Cl
• InChI: InChI=1S/C22H20ClFN4O2S/c1-15(23)14-31-22-27-26-20(28(22)18-7-9-19(30-2)10-8-18)13-25-21(29)11-6-16-4-3-5-17(24)12-16/h3-12H,1,13-14H2,2H3,(H,25,29)/b11-6+
• InChIKey: XWLKFZDFPFRXDO-IZZDOVSWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.031598
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.158983
• LogD (pH = 7.4): 4.158997
• Log P: 4.1589975
• 摩尔折射率: 134.8769 cm^3
• 极化性: 46.902843 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.14
• LOG S: -7.59
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8