1-[3-(2-fluorophenyl)-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: 826614
• 分子式: C17H16FN5O2S
• 平均质量: 373.4046432
• 单一同位素质量: 373.100874
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CSc1oc(nn1)C)c1c(F)cccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccccc1F)CSc1nnc(o1)C
• InChI: InChI=1S/C17H16FN5O2S/c1-10-19-22-17(25-10)26-9-15(24)23-7-6-14-12(8-23)16(21-20-14)11-4-2-3-5-13(11)18/h2-5H,6-9H2,1H3,(H,20,21)
• InChIKey: IARXINJUEJKUQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-fluorophenyl)-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-(2-fluorophenyl)-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-(2-fluorophenyl)-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: 13.335523
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1328659
• LogD (pH = 7.4): 1.1328983
• Log P: 1.1328993
• 摩尔折射率: 98.0824 cm^3
• 极化性: 37.03441 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: 0.26
• LOG S: -3.44
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4