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

• ChemBase编号: 463270
• 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)c1cc(cnc1)C)C2)CCN(C)C)C(=O)O
• Canonical SMILES: CN(CCn1nc(c2c1CCN(C2)C(=O)c1cncc(c1)C)C(=O)O)C
• InChI: InChI=1S/C18H23N5O3/c1-12-8-13(10-19-9-12)17(24)22-5-4-15-14(11-22)16(18(25)26)20-23(15)7-6-21(2)3/h8-10H,4-7,11H2,1-3H3,(H,25,26)
• InChIKey: WFMKRDOFXAKDOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-5-(5-methylpyridine-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-5-(5-methylpyridine-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-[2-(dimethylamino)ethyl]-5-[(5-methylpyridin-3-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: 3.0496526
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2336884
• LogD (pH = 7.4): -2.2365308
• Log P: -2.223202
• 摩尔折射率: 109.5309 cm^3
• 极化性: 36.423958 Å^3
• 极化表面积: 91.56 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: 6
• 质子供体: 1
• Log P: -0.8
• LOG S: -2.43
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5