1-(cyclopropylmethyl)-5-[1-(2-hydroxyethyl)piperidine-4-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 699834
• 分子式: C19H28N4O4
• 平均质量: 376.45002
• 单一同位素质量: 376.2110554
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1CCN(CC1)CCO)CC1CC1)C(=O)O
• Canonical SMILES: OCCN1CCC(CC1)C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O
• InChI: InChI=1S/C19H28N4O4/c24-10-9-21-6-3-14(4-7-21)18(25)22-8-5-16-15(12-22)17(19(26)27)20-23(16)11-13-1-2-13/h13-14,24H,1-12H2,(H,26,27)
• InChIKey: PJAXLAJYBKCLQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-[1-(2-hydroxyethyl)piperidine-4-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-5-[1-(2-hydroxyethyl)piperidine-4-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-5-{[1-(2-hydroxyethyl)piperidin-4-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: 3.1322446
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8108077
• LogD (pH = 7.4): -2.830112
• Log P: -2.8103464
• 摩尔折射率: 111.9176 cm^3
• 极化性: 38.255787 Å^3
• 极化表面积: 98.9 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: 0.27
• LOG S: -3.48
• 极化表面积: 98.9 Å^2
• 可自由旋转的化学键: 6