1-methyl-5-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 859772
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(no1)C(C)C)C)C(=O)O
• Canonical SMILES: CC(c1noc(c1)CN1CCc2c(C1)c(nn2C)C(=O)O)C
• InChI: InChI=1S/C15H20N4O3/c1-9(2)12-6-10(22-17-12)7-19-5-4-13-11(8-19)14(15(20)21)16-18(13)3/h6,9H,4-5,7-8H2,1-3H3,(H,20,21)
• InChIKey: SMEZETXJUQWXMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 5-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[(3-isopropylisoxazol-5-yl)methyl]-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8256195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.194779
• LogD (pH = 7.4): -1.7151603
• Log P: -1.1815346
• 摩尔折射率: 93.4108 cm^3
• 极化性: 30.40646 Å^3
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.12
• LOG S: -1.52
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 4