1-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethan-1-one

• ChemBase编号: 854494
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)COc1c(nc(cc1)C)CC)C1CCC1
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C20H26N4O2/c1-3-16-18(8-7-13(2)21-16)26-12-19(25)24-10-9-17-15(11-24)20(23-22-17)14-5-4-6-14/h7-8,14H,3-6,9-12H2,1-2H3,(H,22,23)
• InChIKey: ZQPRIWBMEHDMLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-cyclobutyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethan-1-one
• IUPAC传统名: 1-{3-cyclobutyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethanone
• 别名: 3-cyclobutyl-5-{[(2-ethyl-6-methylpyridin-3-yl)oxy]acetyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.369563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1797701
• LogD (pH = 7.4): 1.7777678
• Log P: 1.7951515
• 摩尔折射率: 100.0636 cm^3
• 极化性: 38.127003 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -3.92
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5