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

• ChemBase编号: 664892
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: n1(nc(cc1C)C)c1cc(CN(C(c2nocc2)C)C)ccc1
• Canonical SMILES: CN(C(c1nocc1)C)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C18H22N4O/c1-13-10-14(2)22(19-13)17-7-5-6-16(11-17)12-21(4)15(3)18-8-9-23-20-18/h5-11,15H,12H2,1-4H3
• InChIKey: BRHSOEGOBWXTTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: {[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-1-isoxazol-3-yl-N-methylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2850795
• LogD (pH = 7.4): 2.8231268
• Log P: 3.0706472
• 摩尔折射率: 92.7299 cm^3
• 极化性: 35.398113 Å^3
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.87
• LOG S: -2.91
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5