3-(2-oxo-2-{3-propyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 384099
• 分子式: C15H21N3O3S
• 平均质量: 323.41054
• 单一同位素质量: 323.13036255
• SMILES: c12c([nH]nc2CCC)CCN(C1)C(=O)CC1C=CS(=O)(=O)C1
• Canonical SMILES: CCCc1n[nH]c2c1CN(CC2)C(=O)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C15H21N3O3S/c1-2-3-13-12-9-18(6-4-14(12)17-16-13)15(19)8-11-5-7-22(20,21)10-11/h5,7,11H,2-4,6,8-10H2,1H3,(H,16,17)
• InChIKey: FNFSBLOUUQWJML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-oxo-2-{3-propyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-(2-oxo-2-{3-propyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}ethyl)-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 5-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-3-propyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.286862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33789322
• LogD (pH = 7.4): -0.33731082
• Log P: -0.33730334
• 摩尔折射率: 85.699 cm^3
• 极化性: 32.881985 Å^3
• 极化表面积: 83.13 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: -1.94
• LOG S: -1.22
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 4