N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]pyridine-2-carboxamide

• ChemBase编号: 658659
• 分子式: C19H20FN5O2S
• 平均质量: 401.4578032
• 单一同位素质量: 401.13217413
• SMILES: n1(c(nnc1SCCOc1ccc(F)cc1)C(NC(=O)c1ncccc1)C)C
• Canonical SMILES: Fc1ccc(cc1)OCCSc1nnc(n1C)C(NC(=O)c1ccccn1)C
• InChI: InChI=1S/C19H20FN5O2S/c1-13(22-18(26)16-5-3-4-10-21-16)17-23-24-19(25(17)2)28-12-11-27-15-8-6-14(20)7-9-15/h3-10,13H,11-12H2,1-2H3,(H,22,26)
• InChIKey: QPNVQJLUWLTWPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]pyridine-2-carboxamide
• IUPAC传统名: N-[1-(5-{[2-(4-fluorophenoxy)ethyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)ethyl]pyridine-2-carboxamide
• 别名: N-[1-(5-{[2-(4-fluorophenoxy)ethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.510865
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5663886
• LogD (pH = 7.4): 2.566431
• Log P: 2.5664315
• 摩尔折射率: 107.2094 cm^3
• 极化性: 39.98466 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: 1.95
• LOG S: -6.16
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 8