N-[cyclopropyl(pyridin-2-yl)methyl]-3-(1H-imidazol-2-yl)-N-methylbenzamide

• ChemBase编号: 788619
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: N(C(=O)c1cc(c2ncc[nH]2)ccc1)(C(C1CC1)c1ncccc1)C
• Canonical SMILES: CN(C(=O)c1cccc(c1)c1ncc[nH]1)C(c1ccccn1)C1CC1
• InChI: InChI=1S/C20H20N4O/c1-24(18(14-8-9-14)17-7-2-3-10-21-17)20(25)16-6-4-5-15(13-16)19-22-11-12-23-19/h2-7,10-14,18H,8-9H2,1H3,(H,22,23)
• InChIKey: ANGMOLYBMBMQSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.624081
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.080017
• LogD (pH = 7.4): 2.729663
• Log P: 2.7583447
• 摩尔折射率: 106.607 cm^3
• 极化性: 37.41596 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: 1.37
• LOG S: -1.49
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 5