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

• ChemBase编号: 704909
• 分子式: C18H20N6OS
• 平均质量: 368.456
• 单一同位素质量: 368.14193029
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CSc1nc(n[nH]1)CC)c1ccccc1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1
• InChI: InChI=1S/C18H20N6OS/c1-2-15-19-18(23-21-15)26-11-16(25)24-9-8-14-13(10-24)17(22-20-14)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3,(H,20,22)(H,19,21,23)
• InChIKey: ATSDLKFXSKSUKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.246328
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7856545
• LogD (pH = 7.4): 2.7304108
• Log P: 2.7865143
• 摩尔折射率: 104.6125 cm^3
• 极化性: 39.9586 Å^3
• 极化表面积: 90.56 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: 4
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.17
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 5