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

• ChemBase编号: 617337
• 分子式: C15H24ClN5O
• 平均质量: 325.83696
• 单一同位素质量: 325.16693809
• SMILES: c1(c(n(nc1C)C)Cl)CN(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(Cc1c(C)nn(c1Cl)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C15H24ClN5O/c1-6-21(8-12-11(4)18-20(5)15(12)16)9-13-17-14(22-19-13)7-10(2)3/h10H,6-9H2,1-5H3
• InChIKey: NBOBLRSYDQPRBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5585976
• LogD (pH = 7.4): 2.6057758
• Log P: 2.6064117
• 摩尔折射率: 100.6067 cm^3
• 极化性: 33.481083 Å^3
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.62
• LOG S: -2.8
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 7