3-[5-(4-chloro-3-methyl-1H-pyrazole-5-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine

• ChemBase编号: 861619
• 分子式: C16H15ClN6O
• 平均质量: 342.7829
• 单一同位素质量: 342.09958681
• SMILES: c1(C(=O)N2C(c3c([nH]cn3)CC2)c2cnccc2)c(c(n[nH]1)C)Cl
• Canonical SMILES: O=C(c1[nH]nc(c1Cl)C)N1CCc2c(C1c1cccnc1)nc[nH]2
• InChI: InChI=1S/C16H15ClN6O/c1-9-12(17)14(22-21-9)16(24)23-6-4-11-13(20-8-19-11)15(23)10-3-2-5-18-7-10/h2-3,5,7-8,15H,4,6H2,1H3,(H,19,20)(H,21,22)
• InChIKey: JJNSKDQHQTXDAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(4-chloro-3-methyl-1H-pyrazole-5-carbonyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine
• IUPAC传统名: 3-[5-(4-chloro-5-methyl-2H-pyrazole-3-carbonyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-4-yl]pyridine
• 别名: 5-[(4-chloro-3-methyl-1H-pyrazol-5-yl)carbonyl]-4-pyridin-3-yl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 8.218716
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13452733
• LogD (pH = 7.4): 0.2960129
• Log P: 0.36825833
• 摩尔折射率: 90.4347 cm^3
• 极化性: 33.611248 Å^3
• 极化表面积: 90.56 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: 4
• 质子供体: 2
• Log P: -0.28
• LOG S: -1.47
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 2