[1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine

• ChemBase编号: 859457
• 分子式: C20H29N3O
• 平均质量: 327.46376
• 单一同位素质量: 327.23106256
• SMILES: c1(c(nn(c1C)CC)C)C(NCc1cc(OCC(=C)C)ccc1)C
• Canonical SMILES: CCn1nc(c(c1C)C(NCc1cccc(c1)OCC(=C)C)C)C
• InChI: InChI=1S/C20H29N3O/c1-7-23-17(6)20(16(5)22-23)15(4)21-12-18-9-8-10-19(11-18)24-13-14(2)3/h8-11,15,21H,2,7,12-13H2,1,3-6H3
• InChIKey: ZZVJVWZZWUKIMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• IUPAC传统名: [1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]({3-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• 别名: 1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-{3-[(2-methylprop-2-en-1-yl)oxy]benzyl}ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.76056695
• LogD (pH = 7.4): 2.414648
• Log P: 3.6051822
• 摩尔折射率: 111.6385 cm^3
• 极化性: 38.72499 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: 3.15
• LOG S: -3.27
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 8