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

• ChemBase编号: 499476
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: C(=O)(NC(C1CC1)c1nccc(c1)C)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: Cc1ccnc(c1)C(C1CC1)NC(=O)c1ccccc1c1ncc[nH]1
• InChI: InChI=1S/C20H20N4O/c1-13-8-9-21-17(12-13)18(14-6-7-14)24-20(25)16-5-3-2-4-15(16)19-22-10-11-23-19/h2-5,8-12,14,18H,6-7H2,1H3,(H,22,23)(H,24,25)
• InChIKey: FTZZTVWKLIFGHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.354983
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.40617
• LogD (pH = 7.4): 3.028066
• Log P: 3.04809
• 摩尔折射率: 106.7515 cm^3
• 极化性: 37.341824 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 1.74
• LOG S: -1.81
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5