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

• ChemBase编号: 331866
• 分子式: C16H25N3O
• 平均质量: 275.3892
• 单一同位素质量: 275.19976244
• SMILES: c1(oc(cc1)C)C(CCN(CCc1cn(nc1)C)C)C
• Canonical SMILES: CN(CCc1cnn(c1)C)CCC(c1ccc(o1)C)C
• InChI: InChI=1S/C16H25N3O/c1-13(16-6-5-14(2)20-16)7-9-18(3)10-8-15-11-17-19(4)12-15/h5-6,11-13H,7-10H2,1-4H3
• InChIKey: LMDAUJAYSVGLSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.78907955
• LogD (pH = 7.4): 0.5955456
• Log P: 2.5577402
• 摩尔折射率: 94.3939 cm^3
• 极化性: 31.38226 Å^3
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.52
• 极化表面积: 34.2 Å^2
• 可自由旋转的化学键: 7