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

• ChemBase编号: 723097
• 分子式: C22H22N6
• 平均质量: 370.45028
• 单一同位素质量: 370.19059473
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1Cc2nc([nH]c2CC1)c1cnccc1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)CN1CCc2c(C1)nc([nH]2)c1cccnc1
• InChI: InChI=1S/C22H22N6/c1-27-13-18(21(26-27)16-6-3-2-4-7-16)14-28-11-9-19-20(15-28)25-22(24-19)17-8-5-10-23-12-17/h2-8,10,12-13H,9,11,14-15H2,1H3,(H,24,25)
• InChIKey: VCVUVUDYEXJQBP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.965896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.94638735
• LogD (pH = 7.4): 2.430828
• Log P: 2.6013393
• 摩尔折射率: 131.5557 cm^3
• 极化性: 43.762398 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.94
• LOG S: -2.55
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4