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

• ChemBase编号: 650064
• 分子式: C12H14ClN5O2
• 平均质量: 295.72486
• 单一同位素质量: 295.08360239
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)CCn1ncc(c1)Cl
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1CCn1ncc(c1)Cl
• InChI: InChI=1S/C12H14ClN5O2/c13-8-4-16-18(5-8)2-1-17-6-10-9(14-7-15-10)3-11(17)12(19)20/h4-5,7,11H,1-3,6H2,(H,14,15)(H,19,20)
• InChIKey: AKWSBWRVZUPCTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.1764052
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7592679
• LogD (pH = 7.4): -2.46441
• Log P: -1.7626607
• 摩尔折射率: 83.9579 cm^3
• 极化性: 27.843987 Å^3
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.57
• LOG S: -3.91
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 4