1-methyl-5-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 755348
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCCn1c(ncc1)C)C)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2C)C(=O)O)CCCn1ccnc1C
• InChI: InChI=1S/C16H21N5O3/c1-11-17-6-9-20(11)7-3-4-14(22)21-8-5-13-12(10-21)15(16(23)24)18-19(13)2/h6,9H,3-5,7-8,10H2,1-2H3,(H,23,24)
• InChIKey: NMUIMPYWEJZBLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-methyl-5-[4-(2-methylimidazol-1-yl)butanoyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-methyl-5-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1326165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5353494
• LogD (pH = 7.4): -1.8547038
• Log P: -1.5284909
• 摩尔折射率: 99.2025 cm^3
• 极化性: 32.860924 Å^3
• 极化表面积: 93.25 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: 5
• 质子供体: 1
• Log P: -0.78
• LOG S: -2.26
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 5