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

• ChemBase编号: 699176
• 分子式: C21H21FN4O2S
• 平均质量: 412.4804432
• 单一同位素质量: 412.13692515
• SMILES: n1(c(nnc1CCNC(=O)/C=C/c1cc(F)ccc1)SC)c1ccc(cc1)OC
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)OC)CCNC(=O)/C=C/c1cccc(c1)F
• InChI: InChI=1S/C21H21FN4O2S/c1-28-18-9-7-17(8-10-18)26-19(24-25-21(26)29-2)12-13-23-20(27)11-6-15-4-3-5-16(22)14-15/h3-11,14H,12-13H2,1-2H3,(H,23,27)/b11-6+
• InChIKey: FGVAYZLMRZQDPQ-IZZDOVSWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.655766
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6876535
• LogD (pH = 7.4): 3.6876824
• Log P: 3.6876826
• 摩尔折射率: 125.4942 cm^3
• 极化性: 43.457653 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -6.57
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6