5-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-3-(thiophen-3-ylmethyl)-1,2,4-oxadiazole

• ChemBase编号: 373006
• 分子式: C13H14N4OS
• 平均质量: 274.34146
• 单一同位素质量: 274.08883209
• SMILES: n1c(noc1CCn1nc(cc1)C)Cc1cscc1
• Canonical SMILES: Cc1ccn(n1)CCc1onc(n1)Cc1cscc1
• InChI: InChI=1S/C13H14N4OS/c1-10-2-5-17(15-10)6-3-13-14-12(16-18-13)8-11-4-7-19-9-11/h2,4-5,7,9H,3,6,8H2,1H3
• InChIKey: IKUSKSRFJFTNQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-3-(thiophen-3-ylmethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-(3-methylpyrazol-1-yl)ethyl]-3-(thiophen-3-ylmethyl)-1,2,4-oxadiazole
• 别名: 5-[2-(3-methyl-1H-pyrazol-1-yl)ethyl]-3-(3-thienylmethyl)-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): 2.474641
• LogD (pH = 7.4): 2.4757028
• Log P: 2.4757164
• 摩尔折射率: 85.2601 cm^3
• 极化性: 27.182482 Å^3
• 极化表面积: 56.74 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: 0
• Log P: 1.92
• LOG S: -2.84
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 5