5-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 665077
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: C1(c2c([nH]cn2)CCN1C(=O)CCCn1nc(cc1C)C)C(=O)O
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C16H21N5O3/c1-10-8-11(2)21(19-10)6-3-4-13(22)20-7-5-12-14(18-9-17-12)15(20)16(23)24/h8-9,15H,3-7H2,1-2H3,(H,17,18)(H,23,24)
• InChIKey: REJMTLGUTAPJSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• IUPAC传统名: 5-[4-(3,5-dimethylpyrazol-1-yl)butanoyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid
• 别名: 5-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.7978098
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6071231
• LogD (pH = 7.4): -2.8523474
• Log P: -1.5331767
• 摩尔折射率: 98.18 cm^3
• 极化性: 32.872696 Å^3
• 极化表面积: 104.11 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: 2
• Log P: -0.24
• LOG S: -2.72
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5