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

• ChemBase编号: 612989
• 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)CCc1c(n(nc1C)C)C)C(=O)O
• Canonical SMILES: O=C(N1CCc2c(C1C(=O)O)nc[nH]2)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H21N5O3/c1-9-11(10(2)20(3)19-9)4-5-13(22)21-7-6-12-14(18-8-17-12)15(21)16(23)24/h8,15H,4-7H2,1-3H3,(H,17,18)(H,23,24)
• InChIKey: PQBVTKMKMMKYSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8703244
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5224011
• LogD (pH = 7.4): -2.7690132
• Log P: -1.446702
• 摩尔折射率: 98.5496 cm^3
• 极化性: 32.794716 Å^3
• 极化表面积: 104.11 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: 2
• Log P: -0.54
• LOG S: -2.46
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4