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

• ChemBase编号: 760446
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c12c(nn(c1CCN(C(=O)c1cc3c(nc1)cccc3)C2)CCN(C)C)C(=O)O
• Canonical SMILES: CN(CCn1nc(c2c1CCN(C2)C(=O)c1cnc2c(c1)cccc2)C(=O)O)C
• InChI: InChI=1S/C21H23N5O3/c1-24(2)9-10-26-18-7-8-25(13-16(18)19(23-26)21(28)29)20(27)15-11-14-5-3-4-6-17(14)22-12-15/h3-6,11-12H,7-10,13H2,1-2H3,(H,28,29)
• InChIKey: RNIDYGHNLRFAAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-5-(quinoline-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-5-(quinoline-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-[2-(dimethylamino)ethyl]-5-(quinolin-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: 3.3541248
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3586724
• LogD (pH = 7.4): -1.3748096
• Log P: -1.3573301
• 摩尔折射率: 120.5679 cm^3
• 极化性: 42.12316 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: 0.46
• LOG S: -2.46
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5