2-{3-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]phenyl}-1H-imidazole

• ChemBase编号: 448380
• 分子式: C21H21N3O
• 平均质量: 331.41094
• 单一同位素质量: 331.16846231
• SMILES: N1(C(=O)c2cc(c3ncc[nH]3)ccc2)C(c2c(C)cccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccc1C)c1cccc(c1)c1ncc[nH]1
• InChI: InChI=1S/C21H21N3O/c1-15-6-2-3-9-18(15)19-10-5-13-24(19)21(25)17-8-4-7-16(14-17)20-22-11-12-23-20/h2-4,6-9,11-12,14,19H,5,10,13H2,1H3,(H,22,23)
• InChIKey: RKILPXBHRKJIKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]phenyl}-1H-imidazole
• IUPAC传统名: 2-{3-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]phenyl}-1H-imidazole
• 别名: 2-(3-{[2-(2-methylphenyl)pyrrolidin-1-yl]carbonyl}phenyl)-1H-imidazole

理论计算性质

JChem

• Acid pKa: 12.624061
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2167025
• LogD (pH = 7.4): 3.8524961
• Log P: 3.8809974
• 摩尔折射率: 109.8512 cm^3
• 极化性: 38.25367 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.04
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3