1,2-dimethyl-4-({3-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}sulfonyl)-1H-imidazole

• ChemBase编号: 737962
• 分子式: C14H21N5O2S2
• 平均质量: 355.47884
• 单一同位素质量: 355.11366694
• SMILES: c1(S(=O)(=O)N2Cc3c([nH]nc3CCSC)CC2)nc(n(c1)C)C
• Canonical SMILES: CSCCc1n[nH]c2c1CN(CC2)S(=O)(=O)c1cn(c(n1)C)C
• InChI: InChI=1S/C14H21N5O2S2/c1-10-15-14(9-18(10)2)23(20,21)19-6-4-12-11(8-19)13(17-16-12)5-7-22-3/h9H,4-8H2,1-3H3,(H,16,17)
• InChIKey: UQKLLCCWAWYRRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,2-dimethyl-4-({3-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}sulfonyl)-1H-imidazole
• IUPAC传统名: 1,2-dimethyl-4-{3-[2-(methylsulfanyl)ethyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylsulfonyl}imidazole
• 别名: 5-[(1,2-dimethyl-1H-imidazol-4-yl)sulfonyl]-3-[2-(methylthio)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.386375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.795088
• LogD (pH = 7.4): 0.7986699
• Log P: 0.7987158
• 摩尔折射率: 93.8852 cm^3
• 极化性: 35.716003 Å^3
• 极化表面积: 83.88 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: 4
• 质子供体: 1
• Log P: -0.01
• LOG S: -3.1
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4