1-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one

• ChemBase编号: 702062
• 分子式: C14H18N4OS2
• 平均质量: 322.44892
• 单一同位素质量: 322.09220322
• SMILES: c12c([nH]nc2CC)CCN(C1)C(=O)CSc1nc(cs1)C
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)CSc1scc(n1)C
• InChI: InChI=1S/C14H18N4OS2/c1-3-11-10-6-18(5-4-12(10)17-16-11)13(19)8-21-14-15-9(2)7-20-14/h7H,3-6,8H2,1-2H3,(H,16,17)
• InChIKey: JHYBKHSPUUCMLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethan-1-one
• IUPAC传统名: 1-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]ethanone
• 别名: 3-ethyl-5-{[(4-methyl-1,3-thiazol-2-yl)thio]acetyl}-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.468905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4740232
• LogD (pH = 7.4): 1.4746778
• Log P: 1.4746861
• 摩尔折射率: 86.7538 cm^3
• 极化性: 32.666767 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 1.82
• LOG S: -3.1
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4