5-[4-(2,3-dihydro-1H-isoindol-2-yl)butanoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 505828
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: N1(C(Cc2c(C1)nc[nH]2)C(=O)O)C(=O)CCCN1Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1Cc2nc[nH]c2CC1C(=O)O)CCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C19H22N4O3/c24-18(6-3-7-22-9-13-4-1-2-5-14(13)10-22)23-11-16-15(20-12-21-16)8-17(23)19(25)26/h1-2,4-5,12,17H,3,6-11H2,(H,20,21)(H,25,26)
• InChIKey: HMWCLEVPEYCNCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2,3-dihydro-1H-isoindol-2-yl)butanoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[4-(1,3-dihydroisoindol-2-yl)butanoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[4-(1,3-dihydro-2H-isoindol-2-yl)butanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.32604
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7559955
• LogD (pH = 7.4): -2.2962031
• Log P: -2.2739868
• 摩尔折射率: 96.4825 cm^3
• 极化性: 36.951557 Å^3
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.19
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 5