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

• ChemBase编号: 603039
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c12c(nn(c1CCN(C(=O)c1n[nH]c3c1CCC3)C2)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1n[nH]c2c1CCC2)C(=O)O)C
• InChI: InChI=1S/C18H23N5O3/c1-10(2)8-23-14-6-7-22(9-12(14)16(21-23)18(25)26)17(24)15-11-4-3-5-13(11)19-20-15/h10H,3-9H2,1-2H3,(H,19,20)(H,25,26)
• InChIKey: JVRFFCNOVUILQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-isobutyl-5-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1330855
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.43693915
• LogD (pH = 7.4): -1.5524057
• Log P: 1.9043095
• 摩尔折射率: 108.5998 cm^3
• 极化性: 35.526817 Å^3
• 极化表面积: 104.11 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: 2
• Log P: 0.18
• LOG S: -3.27
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4