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

• ChemBase编号: 620818
• 分子式: C15H13ClN4O2
• 平均质量: 316.74232
• 单一同位素质量: 316.07270336
• SMILES: n1c(c2cc(n3nccc3)ccc2Cl)onc1C1COCC1
• Canonical SMILES: Clc1ccc(cc1c1onc(n1)C1COCC1)n1cccn1
• InChI: InChI=1S/C15H13ClN4O2/c16-13-3-2-11(20-6-1-5-17-20)8-12(13)15-18-14(19-22-15)10-4-7-21-9-10/h1-3,5-6,8,10H,4,7,9H2
• InChIKey: OVPVWMUXGCWLHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-chloro-5-(1H-pyrazol-1-yl)phenyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 5-[2-chloro-5-(pyrazol-1-yl)phenyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• 别名: 5-[2-chloro-5-(1H-pyrazol-1-yl)phenyl]-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): 2.9453654
• LogD (pH = 7.4): 2.945422
• Log P: 2.9454226
• 摩尔折射率: 93.5623 cm^3
• 极化性: 31.946138 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: 1.8
• LOG S: -3.05
• 极化表面积: 65.97 Å^2
• 可自由旋转的化学键: 3