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

• ChemBase编号: 326521
• 分子式: C20H17FN6OS2
• 平均质量: 440.5169832
• 单一同位素质量: 440.08892941
• SMILES: n1(c(nnc1CNC(=O)c1nc(sc1)C)SCc1ccncc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CNC(=O)c2csc(n2)C)nnc1SCc1ccncc1
• InChI: InChI=1S/C20H17FN6OS2/c1-13-24-17(12-29-13)19(28)23-10-18-25-26-20(30-11-14-6-8-22-9-7-14)27(18)16-4-2-15(21)3-5-16/h2-9,12H,10-11H2,1H3,(H,23,28)
• InChIKey: LOBXDULCLCPQQZ-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}-2-methyl-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-{[4-(4-fluorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-2-methyl-1,3-thiazole-4-carboxamide
• 别名: N-({4-(4-fluorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-2-methyl-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.459488
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5619166
• LogD (pH = 7.4): 2.672155
• Log P: 2.6738143
• 摩尔折射率: 126.3679 cm^3
• 极化性: 43.66761 Å^3
• 极化表面积: 85.59 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: 6
• 质子供体: 1
• Log P: 2.04
• LOG S: -6.88
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7