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

• ChemBase编号: 689307
• 分子式: C17H14ClN5O3
• 平均质量: 371.77776
• 单一同位素质量: 371.07851701
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1c(cc(n2nccc2)cc1)Cl
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1ccc(cc1Cl)n1cccn1
• InChI: InChI=1S/C17H14ClN5O3/c18-12-8-10(23-6-1-5-21-23)2-3-11(12)16(24)22-7-4-13-14(20-9-19-13)15(22)17(25)26/h1-3,5-6,8-9,15H,4,7H2,(H,19,20)(H,25,26)
• InChIKey: AMGTZZCOXQJLLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.29
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 2
• Log P: 0.08

JChem

• 摩尔折射率: 94.4191 cm^3
• 极化性: 35.771523 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
• Acid pKa: 2.9653819
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.019190954
• LogD (pH = 7.4): -1.2675134
• Log P: 0.116491385