5-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 413228
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: N1(C(=O)c2cc3c(nc2)CCCC3)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1cnc2c(c1)CCCC2
• InChI: InChI=1S/C17H18N4O3/c22-16(11-5-10-3-1-2-4-12(10)18-7-11)21-8-14-13(19-9-20-14)6-15(21)17(23)24/h5,7,9,15H,1-4,6,8H2,(H,19,20)(H,23,24)
• InChIKey: JMRXVQBPWXKXES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-(5,6,7,8-tetrahydroquinoline-3-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-(5,6,7,8-tetrahydroquinolin-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

Provided by Chembridge

• Log P: -0.08
• LOG S: -2.82
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 86.0039 cm^3
• 极化性: 32.37052 Å^3
• 极化表面积: 99.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 3.206825
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9303568
• LogD (pH = 7.4): -2.11115
• Log P: -0.9338121