N-{4-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]phenyl}-2-methoxyacetamide

• ChemBase编号: 752956
• 分子式: C18H17FN4O2
• 平均质量: 340.3515832
• 单一同位素质量: 340.13355402
• SMILES: n1(c(nc(n1)C)c1ccc(NC(=O)COC)cc1)c1ccc(cc1)F
• Canonical SMILES: COCC(=O)Nc1ccc(cc1)c1nc(nn1c1ccc(cc1)F)C
• InChI: InChI=1S/C18H17FN4O2/c1-12-20-18(23(22-12)16-9-5-14(19)6-10-16)13-3-7-15(8-4-13)21-17(24)11-25-2/h3-10H,11H2,1-2H3,(H,21,24)
• InChIKey: IKNXRSVPKPAYHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]phenyl}-2-methoxyacetamide
• IUPAC传统名: N-{4-[2-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]phenyl}-2-methoxyacetamide
• 别名: N-{4-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]phenyl}-2-methoxyacetamide

理论计算性质

JChem

• Acid pKa: 12.64302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1355505
• LogD (pH = 7.4): 3.1355853
• Log P: 3.1355884
• 摩尔折射率: 104.8526 cm^3
• 极化性: 35.61943 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5