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

• ChemBase编号: 457300
• 分子式: C25H22FN5O2S
• 平均质量: 475.5378832
• 单一同位素质量: 475.14782419
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1ccc(cc1)OC)SCc1ccncc1)c1ccc(cc1)F
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)NCc1nnc(n1c1ccc(cc1)F)SCc1ccncc1
• InChI: InChI=1S/C25H22FN5O2S/c1-33-22-9-2-18(3-10-22)4-11-24(32)28-16-23-29-30-25(34-17-19-12-14-27-15-13-19)31(23)21-7-5-20(26)6-8-21/h2-15H,16-17H2,1H3,(H,28,32)/b11-4+
• InChIKey: QZUITCGVKWDBIM-NYYWCZLTSA-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-(4-methoxyphenyl)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-(4-methoxyphenyl)prop-2-enamide
• 别名: (2E)-N-({4-(4-fluorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-3-(4-methoxyphenyl)acrylamide

理论计算性质

JChem

• Acid pKa: 14.384644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7417977
• LogD (pH = 7.4): 3.8520334
• Log P: 3.8536928
• 摩尔折射率: 143.2997 cm^3
• 极化性: 50.3075 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 2.76
• LOG S: -7.47
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8