3-{2-[3-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-1λ6-thiolane-1,1-dione

• ChemBase编号: 465721
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: c12c([nH]nc2CCC(C)C)CCN(C1)C(=O)CC1CS(=O)(=O)CC1
• Canonical SMILES: CC(CCc1n[nH]c2c1CN(CC2)C(=O)CC1CCS(=O)(=O)C1)C
• InChI: InChI=1S/C17H27N3O3S/c1-12(2)3-4-15-14-10-20(7-5-16(14)19-18-15)17(21)9-13-6-8-24(22,23)11-13/h12-13H,3-11H2,1-2H3,(H,18,19)
• InChIKey: YTEUBLCAIJDILU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-1λ^6-thiolane-1,1-dione
• IUPAC传统名: 3-{2-[3-(3-methylbutyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-1λ^6-thiolane-1,1-dione
• 别名: 5-[(1,1-dioxidotetrahydro-3-thienyl)acetyl]-3-(3-methylbutyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.450228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30623698
• LogD (pH = 7.4): 0.30681372
• Log P: 0.3068211
• 摩尔折射率: 94.8281 cm^3
• 极化性: 36.794907 Å^3
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.92
• LOG S: -2.3
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 5