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

• ChemBase编号: 779896
• 分子式: C19H18FN5OS
• 平均质量: 383.4425232
• 单一同位素质量: 383.12160944
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1cc(F)ccc1)SCc1ncccc1)C
• Canonical SMILES: O=C(NCc1nnc(n1C)SCc1ccccn1)/C=C/c1cccc(c1)F
• InChI: InChI=1S/C19H18FN5OS/c1-25-17(23-24-19(25)27-13-16-7-2-3-10-21-16)12-22-18(26)9-8-14-5-4-6-15(20)11-14/h2-11H,12-13H2,1H3,(H,22,26)/b9-8+
• InChIKey: AWARSBSDLYEQGP-CMDGGOBGSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2359705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2035062
• LogD (pH = 7.4): 2.2270126
• Log P: 2.2273214
• 摩尔折射率: 106.3158 cm^3
• 极化性: 39.304058 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.96
• LOG S: -6.44
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7