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

• ChemBase编号: 653809
• 分子式: C21H18FN5OS2
• 平均质量: 439.5289232
• 单一同位素质量: 439.09368044
• SMILES: n1(c(nnc1CNC(=O)c1sc(cc1)C)SCc1ccncc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1c(CNC(=O)c2ccc(s2)C)nnc1SCc1ccncc1
• InChI: InChI=1S/C21H18FN5OS2/c1-14-2-7-18(30-14)20(28)24-12-19-25-26-21(29-13-15-8-10-23-11-9-15)27(19)17-5-3-16(22)4-6-17/h2-11H,12-13H2,1H3,(H,24,28)
• InChIKey: UWHWXVOXSHQQJA-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}-5-methylthiophene-2-carboxamide
• IUPAC传统名: N-{[4-(4-fluorophenyl)-5-[(pyridin-4-ylmethyl)sulfanyl]-1,2,4-triazol-3-yl]methyl}-5-methylthiophene-2-carboxamide
• 别名: N-({4-(4-fluorophenyl)-5-[(4-pyridinylmethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)-5-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.378072
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.952954
• LogD (pH = 7.4): 4.0631895
• Log P: 4.0648484
• 摩尔折射率: 129.037 cm^3
• 极化性: 44.519386 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: 2.44
• LOG S: -7.46
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7