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

• ChemBase编号: 829071
• 分子式: C17H19N5
• 平均质量: 293.36626
• 单一同位素质量: 293.16404563
• SMILES: n1(nc(cc1C)C)c1cc(c2nc3c([nH]2)CCNC3)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C17H19N5/c1-11-8-12(2)22(21-11)14-5-3-4-13(9-14)17-19-15-6-7-18-10-16(15)20-17/h3-5,8-9,18H,6-7,10H2,1-2H3,(H,19,20)
• InChIKey: VWFBSLAAQCDILE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)-3,5-dimethyl-1H-pyrazole
• IUPAC传统名: 1-(3-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-2-yl}phenyl)-3,5-dimethylpyrazole
• 别名: 2-[3-(3,5-dimethyl-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: 12.223113
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.89657855
• LogD (pH = 7.4): 0.8302339
• Log P: 1.6673049
• 摩尔折射率: 98.2406 cm^3
• 极化性: 34.27669 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: 1.88
• LOG S: -1.94
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 2