[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[3-(5-methylfuran-2-yl)butyl]amine

• ChemBase编号: 618482
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: c1(c(nn(c1)C)C)CN(CCC(c1oc(cc1)C)C)C
• Canonical SMILES: CN(Cc1cn(nc1C)C)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C16H25N3O/c1-12(16-7-6-13(2)20-16)8-9-18(4)10-15-11-19(5)17-14(15)3/h6-7,11-12H,8-10H2,1-5H3
• InChIKey: ZFNIOWFUTAXNKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)[3-(5-methylfuran-2-yl)butyl]amine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl](methyl)[3-(5-methylfuran-2-yl)butyl]amine
• 别名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-3-(5-methyl-2-furyl)butan-1-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.5719881
• LogD (pH = 7.4): 1.1533936
• Log P: 2.400449
• 摩尔折射率: 94.2304 cm^3
• 极化性: 31.37673 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: 3.02
• LOG S: -2.78
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 6