5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 749834
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1nc([nH]n1)C)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)CCc1n[nH]c(n1)C)C(=O)O)C
• InChI: InChI=1S/C17H24N6O3/c1-10(2)8-23-13-6-7-22(9-12(13)16(21-23)17(25)26)15(24)5-4-14-18-11(3)19-20-14/h10H,4-9H2,1-3H3,(H,25,26)(H,18,19,20)
• InChIKey: VRANYFZUNFRMLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-isobutyl-5-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.271366
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5545359
• LogD (pH = 7.4): -2.725664
• Log P: 0.3741267
• 摩尔折射率: 107.9354 cm^3
• 极化性: 35.67131 Å^3
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.19
• 极化表面积: 117.0 Å^2
• 可自由旋转的化学键: 6