(2R)-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-5-oxopyrrolidine-2-carboxamide

• ChemBase编号: 732176
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: c1(c(nc([nH]1)CNC(=O)[C@@H]1NC(=O)CC1)c1ccc(cc1)C)c1ncccc1
• Canonical SMILES: O=C1CC[C@@H](N1)C(=O)NCc1[nH]c(c(n1)c1ccc(cc1)C)c1ccccn1
• InChI: InChI=1S/C21H21N5O2/c1-13-5-7-14(8-6-13)19-20(15-4-2-3-11-22-15)26-17(25-19)12-23-21(28)16-9-10-18(27)24-16/h2-8,11,16H,9-10,12H2,1H3,(H,23,28)(H,24,27)(H,25,26)/t16-/m1/s1
• InChIKey: XXJLSVQSHCPVDO-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-5-oxopyrrolidine-2-carboxamide
• IUPAC传统名: (2R)-N-{[4-(4-methylphenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-5-oxopyrrolidine-2-carboxamide
• 别名: N-{[4-(4-methylphenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-5-oxo-D-prolinamide

理论计算性质

JChem

• Acid pKa: 10.878191
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.4604326
• LogD (pH = 7.4): 1.4876478
• Log P: 1.4881347
• 摩尔折射率: 103.9913 cm^3
• 极化性: 42.6561 Å^3
• 极化表面积: 99.77 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: 4
• 质子供体: 3
• Log P: 1.54
• LOG S: -3.25
• 极化表面积: 99.77 Å^2
• 可自由旋转的化学键: 5