N-[(5-methylpyrazin-2-yl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 455301
• 分子式: C15H14N6O
• 平均质量: 294.31126
• 单一同位素质量: 294.1229091
• SMILES: n1(cnnc1)c1ccc(C(=O)NCc2ncc(nc2)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NCc1ncc(nc1)C
• InChI: InChI=1S/C15H14N6O/c1-11-6-17-13(7-16-11)8-18-15(22)12-2-4-14(5-3-12)21-9-19-20-10-21/h2-7,9-10H,8H2,1H3,(H,18,22)
• InChIKey: WRFYWMUIUHWTFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.230164
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6479058
• LogD (pH = 7.4): -0.6477566
• Log P: -0.64775467
• 摩尔折射率: 92.5658 cm^3
• 极化性: 30.777584 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -2.67
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4