[(1,5-dimethyl-1H-pyrazol-4-yl)methyl][(4,5-dimethylfuran-2-yl)methyl]methylamine

• ChemBase编号: 613010
• 分子式: C14H21N3O
• 平均质量: 247.33604
• 单一同位素质量: 247.16846231
• SMILES: c1(c(n(nc1)C)C)CN(Cc1oc(c(c1)C)C)C
• Canonical SMILES: CN(Cc1cnn(c1C)C)Cc1oc(c(c1)C)C
• InChI: InChI=1S/C14H21N3O/c1-10-6-14(18-12(10)3)9-16(4)8-13-7-15-17(5)11(13)2/h6-7H,8-9H2,1-5H3
• InChIKey: QNDMEPUMXFAZIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-pyrazol-4-yl)methyl][(4,5-dimethylfuran-2-yl)methyl]methylamine
• IUPAC传统名: [(4,5-dimethylfuran-2-yl)methyl][(1,5-dimethylpyrazol-4-yl)methyl]methylamine
• 别名: 1-(4,5-dimethyl-2-furyl)-N-[(1,5-dimethyl-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): 0.061143387
• LogD (pH = 7.4): 1.6931003
• Log P: 2.0397666
• 摩尔折射率: 85.8482 cm^3
• 极化性: 27.689392 Å^3
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.2
• LOG S: -1.88
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 4