5-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 314939
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: n1(nc(c(c1C)CC)C)CC(=O)N1C(Cc2c(C1)nc[nH]2)C(=O)O
• Canonical SMILES: CCc1c(C)nn(c1C)CC(=O)N1Cc2nc[nH]c2CC1C(=O)O
• InChI: InChI=1S/C16H21N5O3/c1-4-11-9(2)19-21(10(11)3)7-15(22)20-6-13-12(17-8-18-13)5-14(20)16(23)24/h8,14H,4-7H2,1-3H3,(H,17,18)(H,23,24)
• InChIKey: MLJQFKFDFFKVNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6391954
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4573569
• LogD (pH = 7.4): -2.6790779
• Log P: -1.384681
• 摩尔折射率: 98.2176 cm^3
• 极化性: 32.79905 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: 0.92
• LOG S: -2.4
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 4