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

• ChemBase编号: 709614
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12C(N(C(=O)CCc3c(n(nc3C)C)C)CCc1[nH]cn2)c1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1c1ccccn1)nc[nH]2)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H24N6O/c1-13-15(14(2)25(3)24-13)7-8-18(27)26-11-9-16-19(23-12-22-16)20(26)17-6-4-5-10-21-17/h4-6,10,12,20H,7-9,11H2,1-3H3,(H,22,23)
• InChIKey: NMDHATJWZBMFQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.312105
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5472576
• LogD (pH = 7.4): 0.96734476
• Log P: 0.9780343
• 摩尔折射率: 114.3985 cm^3
• 极化性: 39.049778 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: 0.27
• LOG S: -2.1
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4