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

• ChemBase编号: 415739
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: c12c(nn(c1CCN(C(=O)c1n(nc(c1)CC(C)C)C)C2)C)C(=O)O
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCc2c(C1)c(nn2C)C(=O)O)C)C
• InChI: InChI=1S/C17H23N5O3/c1-10(2)7-11-8-14(21(4)18-11)16(23)22-6-5-13-12(9-22)15(17(24)25)19-20(13)3/h8,10H,5-7,9H2,1-4H3,(H,24,25)
• InChIKey: HTWJWUDZOIZNAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-methyl-5-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 5-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-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: 3.151767
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2314167
• LogD (pH = 7.4): -2.347108
• Log P: 0.8703066
• 摩尔折射率: 115.7764 cm^3
• 极化性: 34.404575 Å^3
• 极化表面积: 93.25 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: 5
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.49
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 4