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

• ChemBase编号: 438200
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(C2c3c([nH]cn3)CCN2Cc2cn(nc2)C)cc(no1)c1ccccc1
• Canonical SMILES: Cn1ncc(c1)CN1CCc2c(C1c1onc(c1)c1ccccc1)nc[nH]2
• InChI: InChI=1S/C20H20N6O/c1-25-11-14(10-23-25)12-26-8-7-16-19(22-13-21-16)20(26)18-9-17(24-27-18)15-5-3-2-4-6-15/h2-6,9-11,13,20H,7-8,12H2,1H3,(H,21,22)
• InChIKey: WNMFCPOFUSKHOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.912378
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1785895
• LogD (pH = 7.4): 1.9679675
• Log P: 2.0152173
• 摩尔折射率: 114.2884 cm^3
• 极化性: 39.909683 Å^3
• 极化表面积: 75.77 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: 5
• 质子供体: 1
• Log P: -0.17
• LOG S: -1.98
• 极化表面积: 75.77 Å^2
• 可自由旋转的化学键: 4