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

• ChemBase编号: 576749
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1cc(c(cc1)OC)COC)CC
• Canonical SMILES: COCc1cc(ccc1OC)CN(Cc1c(C)nn(c1C)CC)CC
• InChI: InChI=1S/C20H31N3O2/c1-7-22(13-19-15(3)21-23(8-2)16(19)4)12-17-9-10-20(25-6)18(11-17)14-24-5/h9-11H,7-8,12-14H2,1-6H3
• InChIKey: NRYDZOVSQMZBSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.26106778
• LogD (pH = 7.4): 2.0337574
• Log P: 2.8296287
• 摩尔折射率: 115.3854 cm^3
• 极化性: 39.631996 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: 3.05
• LOG S: -3.32
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 9