[1-(1-methyl-1H-pyrazol-5-yl)propyl]({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine

• ChemBase编号: 488208
• 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(NCc1cc(OCC(=C)C)ccc1)CC
• Canonical SMILES: CCC(c1ccnn1C)NCc1cccc(c1)OCC(=C)C
• InChI: InChI=1S/C18H25N3O/c1-5-17(18-9-10-20-21(18)4)19-12-15-7-6-8-16(11-15)22-13-14(2)3/h6-11,17,19H,2,5,12-13H2,1,3-4H3
• InChIKey: GNPORBSWLVVQJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-methyl-1H-pyrazol-5-yl)propyl]({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• IUPAC传统名: ({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)[1-(2-methylpyrazol-3-yl)propyl]amine
• 别名: N-{3-[(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): 0.7487342
• LogD (pH = 7.4): 2.4752905
• Log P: 3.3599663
• 摩尔折射率: 101.5502 cm^3
• 极化性: 35.19828 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