4-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1-(prop-2-en-1-yl)pyrrolidin-2-one

• ChemBase编号: 713365
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)C1CN(C(=O)C1)CC=C)C2
• Canonical SMILES: C=CCN1CC(CC1=O)C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-2-9-23-12-15(11-18(23)25)20(26)24-10-8-16-17(13-24)22-19(21-16)14-6-4-3-5-7-14/h2-7,15H,1,8-13H2,(H,21,22)
• InChIKey: PFBSYDDLMCXSOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1-(prop-2-en-1-yl)pyrrolidin-2-one
• IUPAC传统名: 4-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1-(prop-2-en-1-yl)pyrrolidin-2-one
• 别名: 1-allyl-4-[(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)carbonyl]pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 11.740059
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6020943
• LogD (pH = 7.4): 0.8337869
• Log P: 0.83781147
• 摩尔折射率: 109.4631 cm^3
• 极化性: 38.37614 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4
• 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: -2.92
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 4