{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amine

• ChemBase编号: 373626
• 分子式: C18H23N5O
• 平均质量: 325.40812
• 单一同位素质量: 325.19026038
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN(CCc1nc(on1)C)C
• Canonical SMILES: CN(Cc1c(C)cc(cc1n1cccn1)C)CCc1noc(n1)C
• InChI: InChI=1S/C18H23N5O/c1-13-10-14(2)16(17(11-13)23-8-5-7-19-23)12-22(4)9-6-18-20-15(3)24-21-18/h5,7-8,10-11H,6,9,12H2,1-4H3
• InChIKey: JLGRUHYQRAZCPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amine
• IUPAC传统名: {[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}(methyl)[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]amine
• 别名: N-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-N-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)ethanamine

理论计算性质

JChem

• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.18575996
• LogD (pH = 7.4): 1.9117881
• Log P: 3.314541
• 摩尔折射率: 96.9243 cm^3
• 极化性: 36.207375 Å^3

Provided by Chembridge

• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 2.75
• LOG S: -2.91