1-{3-cyclopropyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 635240
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c12c(n[nH]c2CCN(C(=O)C(N2CCOCC2)c2cnccc2)C1)C1CC1
• Canonical SMILES: O=C(C(c1cccnc1)N1CCOCC1)N1CCc2c(C1)c(n[nH]2)C1CC1
• InChI: InChI=1S/C20H25N5O2/c26-20(19(15-2-1-6-21-12-15)24-8-10-27-11-9-24)25-7-5-17-16(13-25)18(23-22-17)14-3-4-14/h1-2,6,12,14,19H,3-5,7-11,13H2,(H,22,23)
• InChIKey: WOOOSPCOLBREGD-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-(morpholin-4-yl)-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-{3-cyclopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-(morpholin-4-yl)-2-(pyridin-3-yl)ethanone
• 别名: 3-cyclopropyl-5-[4-morpholinyl(3-pyridinyl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.372284
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.34379417
• LogD (pH = 7.4): 0.47783536
• Log P: 0.47983047
• 摩尔折射率: 102.552 cm^3
• 极化性: 39.09233 Å^3
• 极化表面积: 74.35 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: 5
• 质子供体: 1
• Log P: 0.92
• LOG S: -1.36
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 4