2-(1H-pyrazol-1-yl)-1-[2-(pyridin-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]butan-1-one

• ChemBase编号: 580857
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C(=O)C(n1nccc1)CC)C2
• Canonical SMILES: CCC(C(=O)N1CCc2c(C1)nc([nH]2)c1cccnc1)n1cccn1
• InChI: InChI=1S/C18H20N6O/c1-2-16(24-9-4-8-20-24)18(25)23-10-6-14-15(12-23)22-17(21-14)13-5-3-7-19-11-13/h3-5,7-9,11,16H,2,6,10,12H2,1H3,(H,21,22)
• InChIKey: BMNQYORQGIBGNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.449898
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.667426
• LogD (pH = 7.4): 0.83391887
• Log P: 0.8365463
• 摩尔折射率: 114.9669 cm^3
• 极化性: 36.281475 Å^3
• 极化表面积: 79.7 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: 1.23
• LOG S: -2.7
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4