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

• ChemBase编号: 595411
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: N1(C(=O)CC(C(=O)N2Cc3c([nH]cn3)CC2)C1)c1cc(O)ccc1
• Canonical SMILES: Oc1cccc(c1)N1CC(CC1=O)C(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H18N4O3/c22-13-3-1-2-12(7-13)21-8-11(6-16(21)23)17(24)20-5-4-14-15(9-20)19-10-18-14/h1-3,7,10-11,22H,4-6,8-9H2,(H,18,19)
• InChIKey: SACKJWXASCWLDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.211189
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0952052
• LogD (pH = 7.4): -0.58710337
• Log P: -0.5638155
• 摩尔折射率: 86.9573 cm^3
• 极化性: 33.05981 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.45
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 2