2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-{3-phenyl-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 569745
• 分子式: C17H17N5O2S
• 平均质量: 355.41418
• 单一同位素质量: 355.11029581
• SMILES: c12c(noc1CCN(C2)C(=O)CSc1nc(n[nH]1)C)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccccc1)CSc1[nH]nc(n1)C
• InChI: InChI=1S/C17H17N5O2S/c1-11-18-17(20-19-11)25-10-15(23)22-8-7-14-13(9-22)16(21-24-14)12-5-3-2-4-6-12/h2-6H,7-10H2,1H3,(H,18,19,20)
• InChIKey: WCUHUSLANQILIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.308697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2929435
• LogD (pH = 7.4): 2.2445827
• Log P: 2.2936118
• 摩尔折射率: 97.7402 cm^3
• 极化性: 37.30472 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: 1.61
• LOG S: -3.17
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4