1-methyl-5-[2-(oxan-2-ylmethoxy)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 678854
• 分子式: C16H23N3O5
• 平均质量: 337.37092
• 单一同位素质量: 337.16377085
• SMILES: c12c(nn(c1CCN(C2)C(=O)COCC1OCCCC1)C)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2C)C(=O)O)COCC1CCCCO1
• InChI: InChI=1S/C16H23N3O5/c1-18-13-5-6-19(8-12(13)15(17-18)16(21)22)14(20)10-23-9-11-4-2-3-7-24-11/h11H,2-10H2,1H3,(H,21,22)
• InChIKey: RVMKTKODBPUFQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[2-(oxan-2-ylmethoxy)acetyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-methyl-5-[2-(oxan-2-ylmethoxy)acetyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-methyl-5-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1326246
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3078191
• LogD (pH = 7.4): -3.423599
• Log P: 0.033054527
• 摩尔折射率: 97.2661 cm^3
• 极化性: 32.762337 Å^3
• 极化表面积: 93.89 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: 6
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.7
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 5