5-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 471270
• 分子式: C15H13ClN6O3
• 平均质量: 360.75512
• 单一同位素质量: 360.07376599
• SMILES: c1(c(c2n(n1)cc(cn2)C)Cl)C(=O)N1C(c2c([nH]cn2)CC1)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1nn2c(c1Cl)ncc(c2)C
• InChI: InChI=1S/C15H13ClN6O3/c1-7-4-17-13-9(16)11(20-22(13)5-7)14(23)21-3-2-8-10(19-6-18-8)12(21)15(24)25/h4-6,12H,2-3H2,1H3,(H,18,19)(H,24,25)
• InChIKey: DDWBHMMHUILIBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-{3-chloro-6-methylpyrazolo[1,5-a]pyrimidine-2-carbonyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[(3-chloro-6-methylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6304781
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5327015
• LogD (pH = 7.4): -1.7800294
• Log P: -0.4047498
• 摩尔折射率: 98.4422 cm^3
• 极化性: 32.703556 Å^3
• 极化表面积: 116.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.61
• LOG S: -1.76
• 极化表面积: 116.48 Å^2
• 可自由旋转的化学键: 2