1-{2-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 407651
• 分子式: C19H17ClN4O2
• 平均质量: 368.81688
• 单一同位素质量: 368.10400348
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C(=O)Cn1c(=O)cccc1)C2
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C19H17ClN4O2/c20-14-6-4-13(5-7-14)19-21-15-8-10-24(11-16(15)22-19)18(26)12-23-9-2-1-3-17(23)25/h1-7,9H,8,10-12H2,(H,21,22)
• InChIKey: NQDBZPDJJCTDFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(4-chlorophenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[2-(4-chlorophenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}pyridin-2-one
• 别名: 1-{2-[2-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]-2-oxoethyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.736861
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1710286
• LogD (pH = 7.4): 1.4023917
• Log P: 1.4064089
• 摩尔折射率: 110.8913 cm^3
• 极化性: 38.17185 Å^3
• 极化表面积: 69.3 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: 1
• Log P: 1.49
• LOG S: -3.16
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3