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

• ChemBase编号: 553051
• 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)Cc1cnccc1
• Canonical SMILES: O=C(C1CN(C(=O)C1)Cc1cccnc1)NCc1ccccc1n1ccnc1
• InChI: InChI=1S/C21H21N5O2/c27-20-10-18(14-26(20)13-16-4-3-7-22-11-16)21(28)24-12-17-5-1-2-6-19(17)25-9-8-23-15-25/h1-9,11,15,18H,10,12-14H2,(H,24,28)
• InChIKey: YVBQMNVBJDOWOX-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-3-ylmethyl)pyrrolidine-3-carboxamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)phenyl]methyl}-5-oxo-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxamide
• 别名: N-[2-(1H-imidazol-1-yl)benzyl]-5-oxo-1-(3-pyridinylmethyl)-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -0.113199525
• LogD (pH = 7.4): 0.40050757
• Log P: 0.4338905
• 摩尔折射率: 114.9761 cm^3
• 极化性: 40.681442 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
• Acid pKa: 15.172357
• 质子受体: 4

Provided by Chembridge

• 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
• 质子受体: 4