2-(4H-1,2,4-triazol-4-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}pyridine-4-carboxamide

• ChemBase编号: 333021
• 分子式: C16H12F3N5O2
• 平均质量: 363.2939896
• 单一同位素质量: 363.09430931
• SMILES: n1(c2cc(C(=O)NCc3cc(OC(F)(F)F)ccc3)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C16H12F3N5O2/c17-16(18,19)26-13-3-1-2-11(6-13)8-21-15(25)12-4-5-20-14(7-12)24-9-22-23-10-24/h1-7,9-10H,8H2,(H,21,25)
• InChIKey: HBBPFLPWSHWARF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4H-1,2,4-triazol-4-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}pyridine-4-carboxamide
• IUPAC传统名: 2-(1,2,4-triazol-4-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}pyridine-4-carboxamide
• 别名: 2-(4H-1,2,4-triazol-4-yl)-N-[3-(trifluoromethoxy)benzyl]isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.501729
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3823152
• LogD (pH = 7.4): 2.3826406
• Log P: 2.382645
• 摩尔折射率: 94.0372 cm^3
• 极化性: 31.187843 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: 1.74
• LOG S: -3.33
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6