1-[5-(3-{1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 549880
• 分子式: C20H18N4O2S
• 平均质量: 378.44752
• 单一同位素质量: 378.11504684
• SMILES: n1n(Cc2nnc(o2)CC)ccc1c1cc(c2sc(cc2)C(=O)C)ccc1
• Canonical SMILES: CCc1nnc(o1)Cn1ccc(n1)c1cccc(c1)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C20H18N4O2S/c1-3-19-21-22-20(26-19)12-24-10-9-16(23-24)14-5-4-6-15(11-14)18-8-7-17(27-18)13(2)25/h4-11H,3,12H2,1-2H3
• InChIKey: OFDVCJUPWKWNDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3-{1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[5-(3-{1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]pyrazol-3-yl}phenyl)thiophen-2-yl]ethanone
• 别名: 1-[5-(3-{1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 15.008243
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1512275
• LogD (pH = 7.4): 3.1513205
• Log P: 3.151322
• 摩尔折射率: 115.8714 cm^3
• 极化性: 41.5053 Å^3
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.77
• LOG S: -4.32
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 6