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

• ChemBase编号: 510823
• 分子式: C14H21N3O
• 平均质量: 247.33604
• 单一同位素质量: 247.16846231
• SMILES: n1n(cc(c1)CCN(Cc1oc(cc1)CC)C)C
• Canonical SMILES: CCc1ccc(o1)CN(CCc1cnn(c1)C)C
• InChI: InChI=1S/C14H21N3O/c1-4-13-5-6-14(18-13)11-16(2)8-7-12-9-15-17(3)10-12/h5-6,9-10H,4,7-8,11H2,1-3H3
• InChIKey: OCDMWZRLSCKSBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.81016797
• LogD (pH = 7.4): 0.9228141
• Log P: 2.1379673
• 摩尔折射率: 84.9363 cm^3
• 极化性: 27.77142 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: 2.18
• LOG S: -1.86
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 6