N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 579849
• 分子式: C18H18FN5O2
• 平均质量: 355.3662232
• 单一同位素质量: 355.14445306
• SMILES: n1(c2ncc(C(=O)NC(c3cc(c(cc3)OCC)F)C)cc2)cnnc1
• Canonical SMILES: CCOc1ccc(cc1F)C(NC(=O)c1ccc(nc1)n1cnnc1)C
• InChI: InChI=1S/C18H18FN5O2/c1-3-26-16-6-4-13(8-15(16)19)12(2)23-18(25)14-5-7-17(20-9-14)24-10-21-22-11-24/h4-12H,3H2,1-2H3,(H,23,25)
• InChIKey: KKCYBNWLWPUKOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.487466
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7095311
• LogD (pH = 7.4): 1.7099416
• Log P: 1.7099469
• 摩尔折射率: 106.8139 cm^3
• 极化性: 35.154747 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.49
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6