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

• ChemBase编号: 656560
• 分子式: C16H25N5O2S
• 平均质量: 351.467
• 单一同位素质量: 351.17289607
• SMILES: c1(S(=O)(=O)N2Cc3c([nH]nc3CCC(C)C)CC2)nc(n(c1)C)C
• Canonical SMILES: CC(CCc1n[nH]c2c1CN(CC2)S(=O)(=O)c1cn(c(n1)C)C)C
• InChI: InChI=1S/C16H25N5O2S/c1-11(2)5-6-14-13-9-21(8-7-15(13)19-18-14)24(22,23)16-10-20(4)12(3)17-16/h10-11H,5-9H2,1-4H3,(H,18,19)
• InChIKey: RPXHKGPHMWQAQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.440158
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6135392
• LogD (pH = 7.4): 1.6172177
• Log P: 1.6172647
• 摩尔折射率: 95.1815 cm^3
• 极化性: 36.31563 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: 1.83
• LOG S: -3.33
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4