N-methyl-3-{[2-(pyridin-2-yl)-1H-imidazol-1-yl]methyl}benzamide

• ChemBase编号: 318927
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: n1(c(ncc1)c1ncccc1)Cc1cc(C(=O)NC)ccc1
• Canonical SMILES: CNC(=O)c1cccc(c1)Cn1ccnc1c1ccccn1
• InChI: InChI=1S/C17H16N4O/c1-18-17(22)14-6-4-5-13(11-14)12-21-10-9-20-16(21)15-7-2-3-8-19-15/h2-11H,12H2,1H3,(H,18,22)
• InChIKey: MRMSLWXGSXRYEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.872626
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0683045
• LogD (pH = 7.4): 2.0701656
• Log P: 2.0701895
• 摩尔折射率: 95.0699 cm^3
• 极化性: 32.54725 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.05
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4