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

• ChemBase编号: 556845
• 分子式: C17H15N5O3
• 平均质量: 337.3327
• 单一同位素质量: 337.11748937
• SMILES: N1(C(=O)c2cc(n3nccc3)ccc2)C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1C(=O)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H15N5O3/c23-16(11-3-1-4-12(7-11)22-6-2-5-20-22)21-9-14-13(18-10-19-14)8-15(21)17(24)25/h1-7,10,15H,8-9H2,(H,18,19)(H,24,25)
• InChIKey: VJLQDAQNGJKFMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1H-pyrazol-1-yl)benzoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[3-(pyrazol-1-yl)benzoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[3-(1H-pyrazol-1-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: 3.266811
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.91522944
• LogD (pH = 7.4): -2.1374867
• Log P: -0.8397154
• 摩尔折射率: 89.4641 cm^3
• 极化性: 33.83371 Å^3
• 极化表面积: 104.11 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: 2
• Log P: -0.7
• LOG S: -2.37
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 3