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

• ChemBase编号: 596725
• 分子式: C17H22ClN5O3
• 平均质量: 379.84128
• 单一同位素质量: 379.14111727
• SMILES: c12c(nn(c1CCN(C(=O)c1n(ncc1Cl)CC)C2)CC(C)C)C(=O)O
• Canonical SMILES: CCn1ncc(c1C(=O)N1CCc2c(C1)c(nn2CC(C)C)C(=O)O)Cl
• InChI: InChI=1S/C17H22ClN5O3/c1-4-22-15(12(18)7-19-22)16(24)21-6-5-13-11(9-21)14(17(25)26)20-23(13)8-10(2)3/h7,10H,4-6,8-9H2,1-3H3,(H,25,26)
• InChIKey: QHPPGDQHIRUBMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chloro-1-ethyl-1H-pyrazole-5-carbonyl)-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-(4-chloro-2-ethylpyrazole-3-carbonyl)-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[(4-chloro-1-ethyl-1H-pyrazol-5-yl)carbonyl]-1-isobutyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1326075
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5900389
• LogD (pH = 7.4): -1.7055056
• Log P: 1.7512099
• 摩尔折射率: 120.706 cm^3
• 极化性: 36.458176 Å^3
• 极化表面积: 93.25 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: 5
• 质子供体: 1
• Log P: 0.89
• LOG S: -2.73
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5