1-ethyl-5-[1-(2-methylpropanoyl)piperidine-4-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 455861
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1CCN(C(=O)C(C)C)CC1)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)C1CCN(CC1)C(=O)C(C)C)C(=O)O
• InChI: InChI=1S/C19H28N4O4/c1-4-23-15-7-10-22(11-14(15)16(20-23)19(26)27)18(25)13-5-8-21(9-6-13)17(24)12(2)3/h12-13H,4-11H2,1-3H3,(H,26,27)
• InChIKey: NIHPOXNWLLBXBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[1-(2-methylpropanoyl)piperidine-4-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-ethyl-5-[1-(2-methylpropanoyl)piperidine-4-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-ethyl-5-[(1-isobutyrylpiperidin-4-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1323705
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6833328
• LogD (pH = 7.4): -2.798839
• Log P: 0.6578686
• 摩尔折射率: 111.9045 cm^3
• 极化性: 38.05589 Å^3
• 极化表面积: 95.74 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: 0.45
• LOG S: -2.33
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4