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

• ChemBase编号: 589890
• 分子式: C13H17N5O4S
• 平均质量: 339.37018
• 单一同位素质量: 339.10012505
• SMILES: S(=O)(=O)(c1n(nc(c1)C)CC)N1C(c2c([nH]cn2)CC1)C(=O)O
• Canonical SMILES: CCn1nc(cc1S(=O)(=O)N1CCc2c(C1C(=O)O)nc[nH]2)C
• InChI: InChI=1S/C13H17N5O4S/c1-3-17-10(6-8(2)16-17)23(21,22)18-5-4-9-11(15-7-14-9)12(18)13(19)20/h6-7,12H,3-5H2,1-2H3,(H,14,15)(H,19,20)
• InChIKey: DFUKWIDCDPIBTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6497273
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9595408
• LogD (pH = 7.4): -3.218098
• Log P: -1.8280332
• 摩尔折射率: 91.8289 cm^3
• 极化性: 31.537128 Å^3
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.98
• LOG S: -0.44
• 极化表面积: 121.18 Å^2
• 可自由旋转的化学键: 3