N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-4-(1H-imidazol-1-yl)benzamide

• ChemBase编号: 554635
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: N(C(=O)c1ccc(n2cncc2)cc1)C(C1CC1)c1nc(ccc1)C
• Canonical SMILES: Cc1cccc(n1)C(C1CC1)NC(=O)c1ccc(cc1)n1cncc1
• InChI: InChI=1S/C20H20N4O/c1-14-3-2-4-18(22-14)19(15-5-6-15)23-20(25)16-7-9-17(10-8-16)24-12-11-21-13-24/h2-4,7-13,15,19H,5-6H2,1H3,(H,23,25)
• InChIKey: NPSJNDLMGOLXAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-4-(1H-imidazol-1-yl)benzamide
• IUPAC传统名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-4-(imidazol-1-yl)benzamide
• 别名: N-[cyclopropyl(6-methylpyridin-2-yl)methyl]-4-(1H-imidazol-1-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.44642
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9778522
• LogD (pH = 7.4): 2.489401
• Log P: 2.522903
• 摩尔折射率: 106.1938 cm^3
• 极化性: 37.34555 Å^3
• 极化表面积: 59.81 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: 2.39
• LOG S: -2.37
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5