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

• ChemBase编号: 350618
• 分子式: C11H11N5OS
• 平均质量: 261.30294
• 单一同位素质量: 261.068431
• SMILES: n1(c(cc(n1)C)N)Cc1nc(no1)c1cscc1
• Canonical SMILES: Cc1nn(c(c1)N)Cc1onc(n1)c1cscc1
• InChI: InChI=1S/C11H11N5OS/c1-7-4-9(12)16(14-7)5-10-13-11(15-17-10)8-2-3-18-6-8/h2-4,6H,5,12H2,1H3
• InChIKey: WYTUNIVULMFQEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4932597
• LogD (pH = 7.4): 1.5161221
• Log P: 1.5164216
• 摩尔折射率: 90.5792 cm^3
• 极化性: 25.503479 Å^3
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -1.85
• 极化表面积: 82.76 Å^2
• 可自由旋转的化学键: 3