[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)[(2E)-2-methylpent-2-en-1-yl]amine

• ChemBase编号: 614071
• 分子式: C17H31N3O
• 平均质量: 293.44754
• 单一同位素质量: 293.24671263
• SMILES: c1(c(n(nc1C)CC)C)CN(C/C(=C/CC)/C)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)C/C(=C/CC)/C
• InChI: InChI=1S/C17H31N3O/c1-7-9-14(3)12-19(10-11-21-6)13-17-15(4)18-20(8-2)16(17)5/h9H,7-8,10-13H2,1-6H3/b14-9+
• InChIKey: ACLVYUCCXJRXOU-NTEUORMPSA-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)[(2E)-2-methylpent-2-en-1-yl]amine
• IUPAC传统名: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](2-methoxyethyl)[(2E)-2-methylpent-2-en-1-yl]amine
• 别名: (2E)-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-(2-methoxyethyl)-2-methylpent-2-en-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.371329
• LogD (pH = 7.4): 2.1292453
• Log P: 2.7890813
• 摩尔折射率: 102.7566 cm^3
• 极化性: 34.66048 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.4
• LOG S: -3.23
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 9