1-{3-cyclopropyl-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: 479139
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)COc1c(nc(cc1)C)CC)C1CC1
• Canonical SMILES: CCc1nc(C)ccc1OCC(=O)N1CCc2c(C1)c(n[nH]2)C1CC1
• InChI: InChI=1S/C19H24N4O2/c1-3-15-17(7-4-12(2)20-15)25-11-18(24)23-9-8-16-14(10-23)19(22-21-16)13-5-6-13/h4,7,13H,3,5-6,8-11H2,1-2H3,(H,21,22)
• InChIKey: PNNZCRXQYWWPAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-cyclopropyl-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-cyclopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-[(2-ethyl-6-methylpyridin-3-yl)oxy]ethanone
• 别名: 3-cyclopropyl-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: 14.369308
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7352018
• LogD (pH = 7.4): 1.333199
• Log P: 1.3505828
• 摩尔折射率: 95.4626 cm^3
• 极化性: 36.288803 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: 1.94
• LOG S: -3.34
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5