[1-(1-methyl-1H-pyrazol-5-yl)propyl]({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine

• ChemBase编号: 629896
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: c1(n(ncc1)C)C(NCc1c(OCC(=C)C)cccc1)CC
• Canonical SMILES: CCC(c1ccnn1C)NCc1ccccc1OCC(=C)C
• InChI: InChI=1S/C18H25N3O/c1-5-16(17-10-11-20-21(17)4)19-12-15-8-6-7-9-18(15)22-13-14(2)3/h6-11,16,19H,2,5,12-13H2,1,3-4H3
• InChIKey: FFTFLCDUFOCTCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-methyl-1H-pyrazol-5-yl)propyl]({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• IUPAC传统名: ({2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[1-(2-methylpyrazol-3-yl)propyl]amine
• 别名: N-{2-[(2-methylprop-2-en-1-yl)oxy]benzyl}-1-(1-methyl-1H-pyrazol-5-yl)propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0831409
• LogD (pH = 7.4): 2.7975736
• Log P: 3.3599663
• 摩尔折射率: 101.5502 cm^3
• 极化性: 35.198494 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.71
• LOG S: -2.69
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 8