[(2,4-dimethoxy-3-methylphenyl)methyl](ethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 431513
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: c1(cn(nc1)C)CN(Cc1c(c(c(cc1)OC)C)OC)CC
• Canonical SMILES: CCN(Cc1ccc(c(c1OC)C)OC)Cc1cnn(c1)C
• InChI: InChI=1S/C17H25N3O2/c1-6-20(11-14-9-18-19(3)10-14)12-15-7-8-16(21-4)13(2)17(15)22-5/h7-10H,6,11-12H2,1-5H3
• InChIKey: HOPGEWWORUBWOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,4-dimethoxy-3-methylphenyl)methyl](ethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [(2,4-dimethoxy-3-methylphenyl)methyl](ethyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: (2,4-dimethoxy-3-methylbenzyl)ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.68926907
• LogD (pH = 7.4): 2.300855
• Log P: 2.6218626
• 摩尔折射率: 100.8329 cm^3
• 极化性: 34.17774 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.5
• LOG S: -2.54
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7