1-[2-(pyridin-3-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: 698667
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1c2c([nH]c1c1cnccc1)CCN(C2)C(=O)CCc1c(n(nc1C)C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]2)c1cccnc1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H24N6O/c1-13-16(14(2)25(3)24-13)6-7-19(27)26-10-8-17-18(12-26)23-20(22-17)15-5-4-9-21-11-15/h4-5,9,11H,6-8,10,12H2,1-3H3,(H,22,23)
• InChIKey: MOSCZPGKHATTDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(pyridin-3-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-[2-(pyridin-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 2-pyridin-3-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: 11.449913
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5089818
• LogD (pH = 7.4): 0.6778667
• Log P: 0.6805248
• 摩尔折射率: 125.5142 cm^3
• 极化性: 39.723103 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: 1.29
• LOG S: -2.96
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 4