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

• ChemBase编号: 533352
• 分子式: C23H20FN5OS
• 平均质量: 433.5012032
• 单一同位素质量: 433.13725951
• SMILES: n1(c(nnc1CNC(=O)c1ccc(cc1)C)SCc1ccncc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CNC(=O)c2ccc(cc2)C)nnc1SCc1ccncc1
• InChI: InChI=1S/C23H20FN5OS/c1-16-2-4-18(5-3-16)22(30)26-14-21-27-28-23(31-15-17-10-12-25-13-11-17)29(21)20-8-6-19(24)7-9-20/h2-13H,14-15H2,1H3,(H,26,30)
• InChIKey: NQLBKSIFXLAPPP-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-methylbenzamide
• IUPAC传统名: N-{[4-(4-fluorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-4-methylbenzamide
• 别名: N-({4-(4-fluorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 15.034535
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.907633
• LogD (pH = 7.4): 4.0178685
• Log P: 4.019528
• 摩尔折射率: 132.132 cm^3
• 极化性: 45.822468 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: 2.6
• LOG S: -7.45
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7