N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide

• ChemBase编号: 686063
• 分子式: C21H21N5O2
• 平均质量: 375.42374
• 单一同位素质量: 375.16952494
• SMILES: N1(C(=O)CC(C(=O)NCc2c(n3cncc3)cccc2)C1)Cc1ncccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1ccccn1)NCc1ccccc1n1ccnc1
• InChI: InChI=1S/C21H21N5O2/c27-20-11-17(13-26(20)14-18-6-3-4-8-23-18)21(28)24-12-16-5-1-2-7-19(16)25-10-9-22-15-25/h1-10,15,17H,11-14H2,(H,24,28)
• InChIKey: PGXKQHFBMFZBTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)phenyl]methyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)phenyl]methyl}-5-oxo-1-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)benzyl]-5-oxo-1-(2-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.178022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.022860412
• LogD (pH = 7.4): 0.4827616
• Log P: 0.5153624
• 摩尔折射率: 114.4539 cm^3
• 极化性: 40.682293 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.06
• LOG S: -1.9
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6