{[4-methoxy-3-(methoxymethyl)phenyl]methyl}[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine

• ChemBase编号: 568102
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: c1(cn(nc1)C)CN(Cc1cc(c(cc1)OC)COC)CC(C)C
• Canonical SMILES: COCc1cc(ccc1OC)CN(Cc1cnn(c1)C)CC(C)C
• InChI: InChI=1S/C19H29N3O2/c1-15(2)10-22(13-17-9-20-21(3)11-17)12-16-6-7-19(24-5)18(8-16)14-23-4/h6-9,11,15H,10,12-14H2,1-5H3
• InChIKey: GJNNHVGDNDXJFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-methoxy-3-(methoxymethyl)phenyl]methyl}[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amine
• IUPAC传统名: {[4-methoxy-3-(methoxymethyl)phenyl]methyl}(2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-[4-methoxy-3-(methoxymethyl)benzyl]-2-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.08014186
• LogD (pH = 7.4): 1.81276
• Log P: 3.0293844
• 摩尔折射率: 109.8912 cm^3
• 极化性: 37.949528 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: 3.01
• LOG S: -3.18
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 9