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

• ChemBase编号: 685937
• 分子式: C22H18FN5OS2
• 平均质量: 451.5396232
• 单一同位素质量: 451.09368044
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1sccc1)SCc1ccncc1)c1ccc(cc1)F
• Canonical SMILES: O=C(/C=C/c1cccs1)NCc1nnc(n1c1ccc(cc1)F)SCc1ccncc1
• InChI: InChI=1S/C22H18FN5OS2/c23-17-3-5-18(6-4-17)28-20(14-25-21(29)8-7-19-2-1-13-30-19)26-27-22(28)31-15-16-9-11-24-12-10-16/h1-13H,14-15H2,(H,25,29)/b8-7+
• InChIKey: GHEGHFBUQMPOKN-BQYQJAHWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.330729
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8123505
• LogD (pH = 7.4): 3.922586
• Log P: 3.9242454
• 摩尔折射率: 133.7264 cm^3
• 极化性: 46.457832 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: 2.49
• LOG S: -7.53
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8