1-ethyl-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}-1H-pyrazole

• ChemBase编号: 843077
• 分子式: C11H15N5O2S
• 平均质量: 281.3341
• 单一同位素质量: 281.09464575
• SMILES: S(=O)(=O)(c1n(ncc1)CC)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: CCn1nccc1S(=O)(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C11H15N5O2S/c1-2-16-11(3-5-14-16)19(17,18)15-6-4-9-10(7-15)13-8-12-9/h3,5,8H,2,4,6-7H2,1H3,(H,12,13)
• InChIKey: QPWBWJZZMCSOLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}-1H-pyrazole
• IUPAC传统名: 1-ethyl-5-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}pyrazole
• 别名: 5-[(1-ethyl-1H-pyrazol-5-yl)sulfonyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.4319725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2016597
• LogD (pH = 7.4): -0.69671685
• Log P: -0.6807491
• 摩尔折射率: 81.2573 cm^3
• 极化性: 27.315207 Å^3
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.76
• LOG S: -1.91
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 2