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

• ChemBase编号: 491125
• 分子式: C15H19ClN6O2
• 平均质量: 350.80336
• 单一同位素质量: 350.12580156
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN(Cc1nnc(o1)CC)C
• Canonical SMILES: CCc1nnc(o1)CN(Cc1c(Cl)n(nc1c1noc(c1)C)C)C
• InChI: InChI=1S/C15H19ClN6O2/c1-5-12-17-18-13(23-12)8-21(3)7-10-14(19-22(4)15(10)16)11-6-9(2)24-20-11/h6H,5,7-8H2,1-4H3
• InChIKey: QSDFHLABWKNCOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]methylamine
• IUPAC传统名: {[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]methylamine
• 别名: 1-[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]-N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.89483666
• LogD (pH = 7.4): 1.2404798
• Log P: 1.2472706
• 摩尔折射率: 103.2267 cm^3
• 极化性: 34.933125 Å^3
• 极化表面积: 86.01 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: 7
• 质子供体: 0
• Log P: 1.26
• LOG S: -1.83
• 极化表面积: 86.01 Å^2
• 可自由旋转的化学键: 6