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

• ChemBase编号: 656575
• 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)c1c(cncc1)C)C2)CCN(C)C)C(=O)O
• Canonical SMILES: CN(CCn1nc(c2c1CCN(C2)C(=O)c1ccncc1C)C(=O)O)C
• InChI: InChI=1S/C18H23N5O3/c1-12-10-19-6-4-13(12)17(24)22-7-5-15-14(11-22)16(18(25)26)20-23(15)9-8-21(2)3/h4,6,10H,5,7-9,11H2,1-3H3,(H,25,26)
• InChIKey: FSMJCEAEHMQLAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-5-(3-methylpyridine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-5-(3-methylpyridine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-[2-(dimethylamino)ethyl]-5-(3-methylisonicotinoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0246842
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2280881
• LogD (pH = 7.4): -2.236602
• Log P: -2.2214894
• 摩尔折射率: 109.5309 cm^3
• 极化性: 36.42419 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: -0.9
• LOG S: -2.35
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5