5-[3-(1H-imidazol-1-yl)propanoyl]-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 514827
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCn1cncc1)CCC(C)C)C(=O)O
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)C(=O)CCn1cncc1)C(=O)O)C
• InChI: InChI=1S/C18H25N5O3/c1-13(2)3-9-23-15-4-8-22(11-14(15)17(20-23)18(25)26)16(24)5-7-21-10-6-19-12-21/h6,10,12-13H,3-5,7-9,11H2,1-2H3,(H,25,26)
• InChIKey: QTNLUPQORBRQOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1321173
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13203686
• LogD (pH = 7.4): -0.5524885
• Log P: 0.1495938
• 摩尔折射率: 108.429 cm^3
• 极化性: 36.594925 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.56
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 7