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

• ChemBase编号: 698197
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CSc1oc(nn1)CC)C1CCC1
• Canonical SMILES: CCc1nnc(o1)SCC(=O)N1CCc2c(C1)c(n[nH]2)C1CCC1
• InChI: InChI=1S/C16H21N5O2S/c1-2-13-18-20-16(23-13)24-9-14(22)21-7-6-12-11(8-21)15(19-17-12)10-4-3-5-10/h10H,2-9H2,1H3,(H,17,19)
• InChIKey: XVCLQSHLTMAKJH-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-ethyl-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-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]ethanone
• 别名: 3-cyclobutyl-5-{[(5-ethyl-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): 1.0129609
• LogD (pH = 7.4): 1.0133871
• Log P: 1.0133926
• 摩尔折射率: 94.3204 cm^3
• 极化性: 34.83764 Å^3
• 极化表面积: 87.91 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: 5
• 质子供体: 1
• Log P: -0.23
• LOG S: -2.84
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 5