2-(4-methoxynaphthalen-1-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 785952
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: c12nc([nH]c2CCNC1C(=O)O)c1c2c(c(cc1)OC)cccc2
• Canonical SMILES: COc1ccc(c2c1cccc2)c1nc2c([nH]1)CCNC2C(=O)O
• InChI: InChI=1S/C18H17N3O3/c1-24-14-7-6-12(10-4-2-3-5-11(10)14)17-20-13-8-9-19-16(18(22)23)15(13)21-17/h2-7,16,19H,8-9H2,1H3,(H,20,21)(H,22,23)
• InChIKey: VSVHLRYZJXIEIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxynaphthalen-1-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 2-(4-methoxynaphthalen-1-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 2-(4-methoxy-1-naphthyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2640502
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.43877563
• LogD (pH = 7.4): -0.436014
• Log P: -0.4031904
• 摩尔折射率: 99.0312 cm^3
• 极化性: 36.02338 Å^3
• 极化表面积: 87.24 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: 5
• 质子供体: 3
• Log P: 1.6
• LOG S: -4.99
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 3