[(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl][2-(2-ethoxyphenoxy)ethyl]methylamine

• ChemBase编号: 848431
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: n1(nc(c(c1C)CN(CCOc1c(OCC)cccc1)C)C)C(C)(C)C
• Canonical SMILES: CCOc1ccccc1OCCN(Cc1c(C)nn(c1C)C(C)(C)C)C
• InChI: InChI=1S/C21H33N3O2/c1-8-25-19-11-9-10-12-20(19)26-14-13-23(7)15-18-16(2)22-24(17(18)3)21(4,5)6/h9-12H,8,13-15H2,1-7H3
• InChIKey: OKNCMDHIIKGVGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl][2-(2-ethoxyphenoxy)ethyl]methylamine
• IUPAC传统名: [(1-tert-butyl-3,5-dimethylpyrazol-4-yl)methyl][2-(2-ethoxyphenoxy)ethyl]methylamine
• 别名: N-[(1-tert-butyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(2-ethoxyphenoxy)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1182135
• LogD (pH = 7.4): 2.8807948
• Log P: 3.57058
• 摩尔折射率: 118.8149 cm^3
• 极化性: 41.47101 Å^3
• 极化表面积: 39.52 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: 4
• 质子供体: 0
• Log P: 4.07
• LOG S: -4.29
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 9