[(1-ethyl-1H-pyrazol-4-yl)methyl]({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine

• ChemBase编号: 535332
• 分子式: C15H28N4O
• 平均质量: 280.40902
• 单一同位素质量: 280.22631154
• SMILES: c1(cn(nc1)CC)CN(CC1CN(CC1)CCOC)C
• Canonical SMILES: COCCN1CCC(C1)CN(Cc1cnn(c1)CC)C
• InChI: InChI=1S/C15H28N4O/c1-4-19-13-15(9-16-19)11-17(2)10-14-5-6-18(12-14)7-8-20-3/h9,13-14H,4-8,10-12H2,1-3H3
• InChIKey: ADKAZLIEYUEZAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-1H-pyrazol-4-yl)methyl]({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine
• IUPAC传统名: [(1-ethylpyrazol-4-yl)methyl]({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl})methylamine
• 别名: 1-(1-ethyl-1H-pyrazol-4-yl)-N-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.244203
• LogD (pH = 7.4): -1.636498
• Log P: 0.73673004
• 摩尔折射率: 94.8655 cm^3
• 极化性: 32.166733 Å^3
• 极化表面积: 33.53 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: 0.64
• LOG S: -0.78
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 8