[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl][(5-ethylfuran-2-yl)methyl]methylamine

• ChemBase编号: 818346
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: c1(c(n(nc1)CC)C)CN(Cc1oc(cc1)CC)C
• Canonical SMILES: CCc1ccc(o1)CN(Cc1cnn(c1C)CC)C
• InChI: InChI=1S/C15H23N3O/c1-5-14-7-8-15(19-14)11-17(4)10-13-9-16-18(6-2)12(13)3/h7-9H,5-6,10-11H2,1-4H3
• InChIKey: PVISZARDGFPYGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl][(5-ethylfuran-2-yl)methyl]methylamine
• IUPAC传统名: [(1-ethyl-5-methylpyrazol-4-yl)methyl][(5-ethylfuran-2-yl)methyl]methylamine
• 别名: 1-(5-ethyl-2-furyl)-N-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.45924908
• LogD (pH = 7.4): 2.0771074
• Log P: 2.4056754
• 摩尔折射率: 90.0796 cm^3
• 极化性: 29.609436 Å^3
• 极化表面积: 34.2 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: 2.94
• LOG S: -2.61
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 6