[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)(quinolin-4-ylmethyl)amine

• ChemBase编号: 589263
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1c2c(ncc1)cccc2)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)Cc1ccnc2c1cccc2
• InChI: InChI=1S/C21H28N4O/c1-5-25-17(3)20(16(2)23-25)15-24(12-13-26-4)14-18-10-11-22-21-9-7-6-8-19(18)21/h6-11H,5,12-15H2,1-4H3
• InChIKey: JJGRHCWSITYAPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)(quinolin-4-ylmethyl)amine
• IUPAC传统名: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](2-methoxyethyl)(quinolin-4-ylmethyl)amine
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-N-(quinolin-4-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.33789888
• LogD (pH = 7.4): 2.109408
• Log P: 2.8653944
• 摩尔折射率: 117.5713 cm^3
• 极化性: 41.931328 Å^3
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.77
• LOG S: -3.12
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 8