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

• ChemBase编号: 778675
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c12c([nH]nc2)CCN(C1)C(=O)COCC1OCCCC1
• Canonical SMILES: O=C(N1CCc2c(C1)cn[nH]2)COCC1CCCCO1
• InChI: InChI=1S/C14H21N3O3/c18-14(10-19-9-12-3-1-2-6-20-12)17-5-4-13-11(8-17)7-15-16-13/h7,12H,1-6,8-10H2,(H,15,16)
• InChIKey: MWGGTOISNMTPNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.975937
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1341447
• LogD (pH = 7.4): -0.13405703
• Log P: -0.13405477
• 摩尔折射率: 75.1659 cm^3
• 极化性: 28.571264 Å^3
• 极化表面积: 67.45 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: -0.1
• LOG S: -2.14
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 4