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

• ChemBase编号: 591162
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c12c(nn(c1CCN(C(=O)c1c(onc1CC)C)C2)CC1CC1)C(=O)O
• Canonical SMILES: CCc1noc(c1C(=O)N1CCc2c(C1)c(nn2CC1CC1)C(=O)O)C
• InChI: InChI=1S/C18H22N4O4/c1-3-13-15(10(2)26-20-13)17(23)21-7-6-14-12(9-21)16(18(24)25)19-22(14)8-11-4-5-11/h11H,3-9H2,1-2H3,(H,24,25)
• InChIKey: UOLKQIJNJIMZBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-5-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-(cyclopropylmethyl)-5-(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-(cyclopropylmethyl)-5-[(3-ethyl-5-methylisoxazol-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: 3.1333811
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.96646976
• LogD (pH = 7.4): -2.0819328
• Log P: 1.3747828
• 摩尔折射率: 106.3796 cm^3
• 极化性: 34.74146 Å^3
• 极化表面积: 101.46 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: -0.04
• LOG S: -3.09
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 5