1-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3,5-dimethylphenyl)-1H-pyrazole

• ChemBase编号: 587662
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: c12C(c3c(n4nccc4)cc(cc3C)C)NCCc2[nH]cn1
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C17H19N5/c1-11-8-12(2)15(14(9-11)22-7-3-5-21-22)17-16-13(4-6-18-17)19-10-20-16/h3,5,7-10,17-18H,4,6H2,1-2H3,(H,19,20)
• InChIKey: WQALLHOWBSENEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3,5-dimethylphenyl)-1H-pyrazole
• IUPAC传统名: 1-(2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-4-yl}-3,5-dimethylphenyl)pyrazole
• 别名: 4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.943027
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.35461453
• LogD (pH = 7.4): 1.8359795
• Log P: 2.2748754
• 摩尔折射率: 87.8381 cm^3
• 极化性: 33.59059 Å^3
• 极化表面积: 58.53 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: 3
• 质子供体: 2
• Log P: 1.75
• LOG S: -1.83
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 2