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

• ChemBase编号: 675608
• 分子式: C18H15N7O
• 平均质量: 345.358
• 单一同位素质量: 345.13380814
• SMILES: n1(c2nc(C(=O)NCc3cc(n4nccc4)ccc3)ccc2)cnnc1
• Canonical SMILES: O=C(c1cccc(n1)n1cnnc1)NCc1cccc(c1)n1cccn1
• InChI: InChI=1S/C18H15N7O/c26-18(16-6-2-7-17(23-16)24-12-20-21-13-24)19-11-14-4-1-5-15(10-14)25-9-3-8-22-25/h1-10,12-13H,11H2,(H,19,26)
• InChIKey: WVSGEQILZFCEAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.9553175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.423043
• LogD (pH = 7.4): 1.4232
• Log P: 1.423202
• 摩尔折射率: 108.9566 cm^3
• 极化性: 36.31865 Å^3
• 极化表面积: 90.52 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: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.46
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5