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

• ChemBase编号: 546305
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(c2n[nH]c(c2)c2ccc(cc2)C)nc(no1)CN1CCOCC1
• Canonical SMILES: Cc1ccc(cc1)c1[nH]nc(c1)c1onc(n1)CN1CCOCC1
• InChI: InChI=1S/C17H19N5O2/c1-12-2-4-13(5-3-12)14-10-15(20-19-14)17-18-16(21-24-17)11-22-6-8-23-9-7-22/h2-5,10H,6-9,11H2,1H3,(H,19,20)
• InChIKey: JTOWZGLKKGGZKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.605241
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6337264
• LogD (pH = 7.4): 2.6781368
• Log P: 2.6813931
• 摩尔折射率: 102.2739 cm^3
• 极化性: 35.946342 Å^3
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.4
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 4