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

• ChemBase编号: 461550
• 分子式: C11H15N5O2
• 平均质量: 249.2691
• 单一同位素质量: 249.12257475
• SMILES: n1(c(cc(n1)C)N)Cc1nc(no1)C1COCC1
• Canonical SMILES: Cc1nn(c(c1)N)Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C11H15N5O2/c1-7-4-9(12)16(14-7)5-10-13-11(15-18-10)8-2-3-17-6-8/h4,8H,2-3,5-6,12H2,1H3
• InChIKey: FYTKNRFCGBFOTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.05762924
• LogD (pH = 7.4): -0.034765784
• Log P: -0.03446636
• 摩尔折射率: 76.6824 cm^3
• 极化性: 23.8569 Å^3
• 极化表面积: 91.99 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: 5
• 质子供体: 1
• Log P: -0.52
• LOG S: -1.89
• 极化表面积: 91.99 Å^2
• 可自由旋转的化学键: 3