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

• ChemBase编号: 492932
• 分子式: C18H25N3
• 平均质量: 283.4112
• 单一同位素质量: 283.20484782
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN(CC(=C)C)CC
• Canonical SMILES: CCN(Cc1c[nH]nc1c1ccc(c(c1)C)C)CC(=C)C
• InChI: InChI=1S/C18H25N3/c1-6-21(11-13(2)3)12-17-10-19-20-18(17)16-8-7-14(4)15(5)9-16/h7-10H,2,6,11-12H2,1,3-5H3,(H,19,20)
• InChIKey: NENUPINWKKGXJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(ethyl)(2-methylprop-2-en-1-yl)amine
• IUPAC传统名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(ethyl)(2-methylprop-2-en-1-yl)amine
• 别名: N-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-N-ethyl-2-methyl-2-propen-1-amine

理论计算性质

JChem

• Acid pKa: 14.508139
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4161866
• LogD (pH = 7.4): 3.016006
• Log P: 4.610164
• 摩尔折射率: 91.328 cm^3
• 极化性: 35.902565 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.52
• LOG S: -2.88
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5