3-(1H-imidazol-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]benzamide

• ChemBase编号: 771659
• 分子式: C16H15N5O
• 平均质量: 293.3232
• 单一同位素质量: 293.12766013
• SMILES: c1(ncc[nH]1)c1cc(C(=O)NCc2ncc(nc2)C)ccc1
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C16H15N5O/c1-11-8-20-14(9-19-11)10-21-16(22)13-4-2-3-12(7-13)15-17-5-6-18-15/h2-9H,10H2,1H3,(H,17,18)(H,21,22)
• InChIKey: ZFGUCZDMCNRKCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-imidazol-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• IUPAC传统名: 3-(1H-imidazol-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• 别名: 3-(1H-imidazol-2-yl)-N-[(5-methylpyrazin-2-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 12.620464
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.20856677
• LogD (pH = 7.4): 0.4273204
• Log P: 0.45583272
• 摩尔折射率: 92.4576 cm^3
• 极化性: 31.642591 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.06
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 4