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

• ChemBase编号: 842140
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: N1(C(=O)c2cc(N3Cc4c(C3)cccc4)ccc2)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: O=C(N1Cc2nc[nH]c2CC1C(=O)O)c1cccc(c1)N1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H20N4O3/c27-21(26-12-19-18(23-13-24-19)9-20(26)22(28)29)14-6-3-7-17(8-14)25-10-15-4-1-2-5-16(15)11-25/h1-8,13,20H,9-12H2,(H,23,24)(H,28,29)
• InChIKey: OGCZKQDNDWNEQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4524033
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5915532
• LogD (pH = 7.4): -0.63246155
• Log P: 0.6688887
• 摩尔折射率: 108.6982 cm^3
• 极化性: 40.4092 Å^3
• 极化表面积: 89.53 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: 4
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.45
• 极化表面积: 89.53 Å^2
• 可自由旋转的化学键: 3