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

• ChemBase编号: 852147
• 分子式: C20H20FN5OS
• 平均质量: 397.4691032
• 单一同位素质量: 397.13725951
• SMILES: n1(c(nnc1CCNC(=O)/C=C/c1cc(F)ccc1)SCc1ncccc1)C
• Canonical SMILES: O=C(/C=C/c1cccc(c1)F)NCCc1nnc(n1C)SCc1ccccn1
• InChI: InChI=1S/C20H20FN5OS/c1-26-18(24-25-20(26)28-14-17-7-2-3-11-22-17)10-12-23-19(27)9-8-15-5-4-6-16(21)13-15/h2-9,11,13H,10,12,14H2,1H3,(H,23,27)/b9-8+
• InChIKey: FDJOJNIALPMOIH-CMDGGOBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.513591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4404938
• LogD (pH = 7.4): 2.464025
• Log P: 2.4643342
• 摩尔折射率: 111.0152 cm^3
• 极化性: 41.14134 Å^3
• 极化表面积: 72.7 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: 1.06
• LOG S: -6.98
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8