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

• ChemBase编号: 601127
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: c1(c(nn(c1C)CC)C)C(NCc1c(OCC(=C)C)c(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1OCC(=C)C)CNC(c1c(C)nn(c1C)CC)C
• InChI: InChI=1S/C21H31N3O2/c1-8-24-17(6)20(16(5)23-24)15(4)22-12-18-10-9-11-19(25-7)21(18)26-13-14(2)3/h9-11,15,22H,2,8,12-13H2,1,3-7H3
• InChIKey: BZWIUTMKONBEAY-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-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• IUPAC传统名: [1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]({3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}methyl)amine
• 别名: 1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]benzyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9740929
• LogD (pH = 7.4): 2.7088413
• Log P: 3.447511
• 摩尔折射率: 118.1017 cm^3
• 极化性: 41.22728 Å^3
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.27
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 9