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

• ChemBase编号: 474388
• 分子式: C19H27N3O
• 平均质量: 313.43718
• 单一同位素质量: 313.2154125
• SMILES: n1(nc(cc1C)C)CC(NCc1cc(OCC(=C)C)ccc1)C
• Canonical SMILES: CC(=C)COc1cccc(c1)CNC(Cn1nc(cc1C)C)C
• InChI: InChI=1S/C19H27N3O/c1-14(2)13-23-19-8-6-7-18(10-19)11-20-16(4)12-22-17(5)9-15(3)21-22/h6-10,16,20H,1,11-13H2,2-5H3
• InChIKey: PYTPGRHAOAZINP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2807423
• LogD (pH = 7.4): 1.7461792
• Log P: 3.3256218
• 摩尔折射率: 106.3663 cm^3
• 极化性: 36.88395 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: 3.79
• LOG S: -3.71
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 8