[(5-chloro-2,4-dimethoxyphenyl)methyl][(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]methylamine

• ChemBase编号: 609793
• 分子式: C17H24ClN3O2
• 平均质量: 337.84436
• 单一同位素质量: 337.1557047
• SMILES: c1(c(n(nc1)CC)C)CN(Cc1c(cc(c(c1)Cl)OC)OC)C
• Canonical SMILES: COc1cc(OC)c(cc1CN(Cc1cnn(c1C)CC)C)Cl
• InChI: InChI=1S/C17H24ClN3O2/c1-6-21-12(2)14(9-19-21)11-20(3)10-13-7-15(18)17(23-5)8-16(13)22-4/h7-9H,6,10-11H2,1-5H3
• InChIKey: OCRPGCKHLVRBRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-2,4-dimethoxyphenyl)methyl][(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC传统名: [(5-chloro-2,4-dimethoxyphenyl)methyl][(1-ethyl-5-methylpyrazol-4-yl)methyl]methylamine
• 别名: (5-chloro-2,4-dimethoxybenzyl)[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]methylamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4118729
• LogD (pH = 7.4): 2.7692316
• Log P: 2.9120471
• 摩尔折射率: 105.7462 cm^3
• 极化性: 36.06023 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: 3.14
• LOG S: -3.34
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7