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

• ChemBase编号: 340380
• 分子式: C23H20FN5O2S
• 平均质量: 449.5006032
• 单一同位素质量: 449.13217413
• SMILES: n1(c(nnc1CNC(=O)c1ccc(cc1)OC)SCc1ccncc1)c1ccc(cc1)F
• Canonical SMILES: COc1ccc(cc1)C(=O)NCc1nnc(n1c1ccc(cc1)F)SCc1ccncc1
• InChI: InChI=1S/C23H20FN5O2S/c1-31-20-8-2-17(3-9-20)22(30)26-14-21-27-28-23(32-15-16-10-12-25-13-11-16)29(21)19-6-4-18(24)5-7-19/h2-13H,14-15H2,1H3,(H,26,30)
• InChIKey: FLBUDEKMBURSIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.871248
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2365406
• LogD (pH = 7.4): 3.346776
• Log P: 3.3484352
• 摩尔折射率: 133.554 cm^3
• 极化性: 46.58738 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 2.3
• LOG S: -6.73
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7