5-[(4-chloro-3-methyl-1H-pyrazol-1-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 684425
• 分子式: C11H13ClN4O2
• 平均质量: 268.69952
• 单一同位素质量: 268.07270336
• SMILES: n1c(noc1Cn1nc(c(c1)Cl)C)C1COCC1
• Canonical SMILES: Clc1cn(nc1C)Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C11H13ClN4O2/c1-7-9(12)4-16(14-7)5-10-13-11(15-18-10)8-2-3-17-6-8/h4,8H,2-3,5-6H2,1H3
• InChIKey: UMCBIXIMASIEEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-chloro-3-methyl-1H-pyrazol-1-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[(4-chloro-3-methylpyrazol-1-yl)methyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[(4-chloro-3-methyl-1H-pyrazol-1-yl)methyl]-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3353169
• LogD (pH = 7.4): 1.3354567
• Log P: 1.3354585
• 摩尔折射率: 77.5335 cm^3
• 极化性: 24.673914 Å^3
• 极化表面积: 65.97 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: 0
• Log P: 1.04
• LOG S: -2.05
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 3