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

• ChemBase编号: 403787
• 分子式: C15H19N5O2S
• 平均质量: 333.40866
• 单一同位素质量: 333.12594587
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CSc1oc(nn1)C)C1CCC1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)C1CCC1)CSc1nnc(o1)C
• InChI: InChI=1S/C15H19N5O2S/c1-9-16-19-15(22-9)23-8-13(21)20-6-5-12-11(7-20)14(18-17-12)10-3-2-4-10/h10H,2-8H2,1H3,(H,17,18)
• InChIKey: QTCJNOMQAZOAMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.372525
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.31242505
• LogD (pH = 7.4): 0.3128512
• Log P: 0.31285667
• 摩尔折射率: 89.6935 cm^3
• 极化性: 33.008083 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: -0.76
• LOG S: -2.29
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4