1-(3-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)imidazolidin-2-one

• ChemBase编号: 740858
• 分子式: C22H21N5O2
• 平均质量: 387.43444
• 单一同位素质量: 387.16952494
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C(=O)c1cc(N3C(=O)NCC3)ccc1)C2
• Canonical SMILES: O=C1NCCN1c1cccc(c1)C(=O)N1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C22H21N5O2/c28-21(16-7-4-8-17(13-16)27-12-10-23-22(27)29)26-11-9-18-19(14-26)25-20(24-18)15-5-2-1-3-6-15/h1-8,13H,9-12,14H2,(H,23,29)(H,24,25)
• InChIKey: SCSRGVPRMCFEEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)imidazolidin-2-one
• IUPAC传统名: 1-(3-{2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}phenyl)imidazolidin-2-one
• 别名: 1-{3-[(2-phenyl-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)carbonyl]phenyl}imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 11.739846
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2994329
• LogD (pH = 7.4): 1.5310313
• Log P: 1.5350536
• 摩尔折射率: 119.9574 cm^3
• 极化性: 41.749336 Å^3
• 极化表面积: 81.33 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: 3
• 质子供体: 2
• Log P: 0.36
• LOG S: -2.33
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 3