ethyl[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine

• ChemBase编号: 586237
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1c(noc1CCC)CN(Cc1c(Cn2nccc2)cccc1)CC
• Canonical SMILES: CCCc1onc(n1)CN(Cc1ccccc1Cn1cccn1)CC
• InChI: InChI=1S/C19H25N5O/c1-3-8-19-21-18(22-25-19)15-23(4-2)13-16-9-5-6-10-17(16)14-24-12-7-11-20-24/h5-7,9-12H,3-4,8,13-15H2,1-2H3
• InChIKey: ZEZGIGHPLQUQDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine
• IUPAC传统名: ethyl[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]{[2-(pyrazol-1-ylmethyl)phenyl]methyl}amine
• 别名: N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]-N-[2-(1H-pyrazol-1-ylmethyl)benzyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9412456
• LogD (pH = 7.4): 3.5973904
• Log P: 3.6174052
• 摩尔折射率: 111.2733 cm^3
• 极化性: 37.523685 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.05
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 9