[(1,5-dimethyl-1H-pyrazol-4-yl)methyl][(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]methylamine

• ChemBase编号: 390567
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: c1(c(n(nc1)C)C)CN(Cc1c(cc2c(c1)CCC2)OCC)C
• Canonical SMILES: CCOc1cc2CCCc2cc1CN(Cc1cnn(c1C)C)C
• InChI: InChI=1S/C19H27N3O/c1-5-23-19-10-16-8-6-7-15(16)9-17(19)12-21(3)13-18-11-20-22(4)14(18)2/h9-11H,5-8,12-13H2,1-4H3
• InChIKey: UGUJLTIFTJDBRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-pyrazol-4-yl)methyl][(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]methylamine
• IUPAC传统名: [(1,5-dimethylpyrazol-4-yl)methyl][(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]methylamine
• 别名: 1-(1,5-dimethyl-1H-pyrazol-4-yl)-N-[(6-ethoxy-2,3-dihydro-1H-inden-5-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5879287
• LogD (pH = 7.4): 3.1772609
• Log P: 3.4733593
• 摩尔折射率: 107.3594 cm^3
• 极化性: 36.304863 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.82
• LOG S: -3.74
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6