4-({5-[1-ethyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}methyl)morpholine

• ChemBase编号: 444832
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(c2nc(no2)CN2CCOCC2)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCn1nc(cc1c1onc(n1)CN1CCOCC1)CC(C)C
• InChI: InChI=1S/C16H25N5O2/c1-4-21-14(10-13(18-21)9-12(2)3)16-17-15(19-23-16)11-20-5-7-22-8-6-20/h10,12H,4-9,11H2,1-3H3
• InChIKey: IMHIVYCJNNKWNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[1-ethyl-3-(2-methylpropyl)-1H-pyrazol-5-yl]-1,2,4-oxadiazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({5-[2-ethyl-5-(2-methylpropyl)pyrazol-3-yl]-1,2,4-oxadiazol-3-yl}methyl)morpholine
• 别名: 4-{[5-(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)-1,2,4-oxadiazol-3-yl]methyl}morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0546286
• LogD (pH = 7.4): 2.100145
• Log P: 2.1007574
• 摩尔折射率: 110.8011 cm^3
• 极化性: 34.130875 Å^3
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.04
• LOG S: -2.26
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 6