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

• ChemBase编号: 357472
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: C(=O)(N(C(c1cnccc1)CC)C)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: CCC(N(C(=O)c1ccccc1c1[nH]ccn1)C)c1cccnc1
• InChI: InChI=1S/C19H20N4O/c1-3-17(14-7-6-10-20-13-14)23(2)19(24)16-9-5-4-8-15(16)18-21-11-12-22-18/h4-13,17H,3H2,1-2H3,(H,21,22)
• InChIKey: SODOTYBFTVXJCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.354244
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.989281
• LogD (pH = 7.4): 2.6035492
• Log P: 2.6234367
• 摩尔折射率: 104.3847 cm^3
• 极化性: 36.309376 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 0.71
• LOG S: -0.84
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5