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

• ChemBase编号: 638241
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1nc2c(nc1)cccc2)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)Cc1cnc2c(n1)cccc2
• InChI: InChI=1S/C20H27N5O/c1-5-25-16(3)18(15(2)23-25)14-24(10-11-26-4)13-17-12-21-19-8-6-7-9-20(19)22-17/h6-9,12H,5,10-11,13-14H2,1-4H3
• InChIKey: NJNXXCWVZSCKRJ-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)(quinoxalin-2-ylmethyl)amine
• IUPAC传统名: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](2-methoxyethyl)(quinoxalin-2-ylmethyl)amine
• 别名: N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-methoxy-N-(quinoxalin-2-ylmethyl)ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1735688
• LogD (pH = 7.4): 2.0745988
• Log P: 2.115044
• 摩尔折射率: 114.5202 cm^3
• 极化性: 41.021175 Å^3
• 极化表面积: 56.07 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: 5
• 质子供体: 0
• Log P: 2.02
• LOG S: -2.49
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 8