3-cyclopropyl-5-{[3-(thiophen-3-yl)-1H-pyrazol-1-yl]methyl}-1,2,4-oxadiazole

• ChemBase编号: 614314
• 分子式: C13H12N4OS
• 平均质量: 272.32558
• 单一同位素质量: 272.07318202
• SMILES: n1c(noc1Cn1nc(c2cscc2)cc1)C1CC1
• Canonical SMILES: c1scc(c1)c1ccn(n1)Cc1onc(n1)C1CC1
• InChI: InChI=1S/C13H12N4OS/c1-2-9(1)13-14-12(18-16-13)7-17-5-3-11(15-17)10-4-6-19-8-10/h3-6,8-9H,1-2,7H2
• InChIKey: FLMRUSMFEWGEIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-{[3-(thiophen-3-yl)-1H-pyrazol-1-yl]methyl}-1,2,4-oxadiazole
• IUPAC传统名: 3-cyclopropyl-5-{[3-(thiophen-3-yl)pyrazol-1-yl]methyl}-1,2,4-oxadiazole
• 别名: 3-cyclopropyl-5-{[3-(3-thienyl)-1H-pyrazol-1-yl]methyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0372887
• LogD (pH = 7.4): 3.0373545
• Log P: 3.0373554
• 摩尔折射率: 83.4107 cm^3
• 极化性: 27.936605 Å^3
• 极化表面积: 56.74 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: 4
• 质子供体: 0
• Log P: 1.42
• LOG S: -2.4
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 4