6-(4H-1,2,4-triazol-4-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}pyridine-2-carboxamide

• ChemBase编号: 470969
• 分子式: C16H12F3N5O2
• 平均质量: 363.2939896
• 单一同位素质量: 363.09430931
• SMILES: n1(c2nc(C(=O)NCc3cc(OC(F)(F)F)ccc3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C16H12F3N5O2/c17-16(18,19)26-12-4-1-3-11(7-12)8-20-15(25)13-5-2-6-14(23-13)24-9-21-22-10-24/h1-7,9-10H,8H2,(H,20,25)
• InChIKey: KOWAKPTVFNZKHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4H-1,2,4-triazol-4-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}pyridine-2-carboxamide
• IUPAC传统名: 6-(1,2,4-triazol-4-yl)-N-{[3-(trifluoromethoxy)phenyl]methyl}pyridine-2-carboxamide
• 别名: 6-(4H-1,2,4-triazol-4-yl)-N-[3-(trifluoromethoxy)benzyl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.934491
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7683933
• LogD (pH = 7.4): 2.768494
• Log P: 2.768495
• 摩尔折射率: 93.6652 cm^3
• 极化性: 31.192457 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: 1.92
• LOG S: -3.49
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6