N-[(6-chloropyridin-3-yl)methyl]-3-(1H-imidazol-2-yl)-N-methylbenzamide

• ChemBase编号: 464553
• 分子式: C17H15ClN4O
• 平均质量: 326.7802
• 单一同位素质量: 326.0934388
• SMILES: C(=O)(N(Cc1cnc(Cl)cc1)C)c1cc(c2ncc[nH]2)ccc1
• Canonical SMILES: Clc1ccc(cn1)CN(C(=O)c1cccc(c1)c1ncc[nH]1)C
• InChI: InChI=1S/C17H15ClN4O/c1-22(11-12-5-6-15(18)21-10-12)17(23)14-4-2-3-13(9-14)16-19-7-8-20-16/h2-10H,11H2,1H3,(H,19,20)
• InChIKey: LSBIFDZWZKVDAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(6-chloropyridin-3-yl)methyl]-3-(1H-imidazol-2-yl)-N-methylbenzamide
• IUPAC传统名: N-[(6-chloropyridin-3-yl)methyl]-3-(1H-imidazol-2-yl)-N-methylbenzamide
• 别名: N-[(6-chloropyridin-3-yl)methyl]-3-(1H-imidazol-2-yl)-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 12.624119
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8442403
• LogD (pH = 7.4): 2.4800575
• Log P: 2.508561
• 摩尔折射率: 101.308 cm^3
• 极化性: 34.541424 Å^3
• 极化表面积: 61.88 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: 1.33
• LOG S: -2.72
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4