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

• ChemBase编号: 448124
• 分子式: C19H16N4O2S
• 平均质量: 364.42094
• 单一同位素质量: 364.09939677
• SMILES: c1(nc(on1)C)Cn1nc(cc1)c1cc(c2sc(cc2)C(=O)C)ccc1
• Canonical SMILES: Cc1onc(n1)Cn1ccc(n1)c1cccc(c1)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C19H16N4O2S/c1-12(24)17-6-7-18(26-17)15-5-3-4-14(10-15)16-8-9-23(21-16)11-19-20-13(2)25-22-19/h3-10H,11H2,1-2H3
• InChIKey: RYTHRPAUFFFFJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[5-(3-{1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-3-yl}phenyl)thiophen-2-yl]ethanone
• 别名: 1-[5-(3-{1-[(5-methyl-1,2,4-oxadiazol-3-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): 3.526156
• LogD (pH = 7.4): 3.52625
• Log P: 3.526251
• 摩尔折射率: 111.1187 cm^3
• 极化性: 39.66085 Å^3
• 极化表面积: 73.81 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: 0
• Log P: 3.29
• LOG S: -4.66
• 极化表面积: 73.81 Å^2
• 可自由旋转的化学键: 5