{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(2-methoxyethyl)methylamine

• ChemBase编号: 461249
• 分子式: C16H23N3O
• 平均质量: 273.37332
• 单一同位素质量: 273.18411237
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN(CCOC)C
• Canonical SMILES: COCCN(Cc1c[nH]nc1c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C16H23N3O/c1-12-5-6-14(9-13(12)2)16-15(10-17-18-16)11-19(3)7-8-20-4/h5-6,9-10H,7-8,11H2,1-4H3,(H,17,18)
• InChIKey: IXEUVGRJCXSTCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(2-methoxyethyl)methylamine
• IUPAC传统名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(2-methoxyethyl)methylamine
• 别名: N-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-2-methoxy-N-methylethanamine

理论计算性质

JChem

• Acid pKa: 14.508349
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3594529
• LogD (pH = 7.4): 2.1113698
• Log P: 3.2317696
• 摩尔折射率: 84.1782 cm^3
• 极化性: 33.07899 Å^3
• 极化表面积: 41.15 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: 3
• 质子供体: 1
• Log P: 2.1
• LOG S: -1.98
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6