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

• ChemBase编号: 428743
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(c2nc(no2)CN2CCOCC2)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)c1n[nH]cc1c1onc(n1)CN1CCOCC1
• InChI: InChI=1S/C16H23N5O2/c1-2-4-12(5-3-1)15-13(10-17-19-15)16-18-14(20-23-16)11-21-6-8-22-9-7-21/h10,12H,1-9,11H2,(H,17,19)
• InChIKey: RREIGCMXDQDGOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.824392
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3843844
• LogD (pH = 7.4): 2.4361908
• Log P: 2.4385338
• 摩尔折射率: 98.3847 cm^3
• 极化性: 33.49431 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: 2.93
• LOG S: -3.0
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 4