{[3-(3,4-dimethylphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)amine

• ChemBase编号: 250865
• 分子式: C19H21N3
• 平均质量: 291.39014
• 单一同位素质量: 291.17354769
• SMILES: n1n(cc(c1c1cc(c(cc1)C)C)CNC)c1ccccc1
• Canonical SMILES: CNCc1cn(nc1c1ccc(c(c1)C)C)c1ccccc1
• InChI: InChI=1S/C19H21N3/c1-14-9-10-16(11-15(14)2)19-17(12-20-3)13-22(21-19)18-7-5-4-6-8-18/h4-11,13,20H,12H2,1-3H3
• InChIKey: VJRYNAGIPGBFTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,4-dimethylphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)amine
• IUPAC传统名: {[3-(3,4-dimethylphenyl)-1-phenylpyrazol-4-yl]methyl}(methyl)amine
• 别名: N-{[3-(3,4-dimethylphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-N-methylamine

登记号

• MDL号: MFCD07841701
• PubChem SID: 164306775
• PubChem CID: 7131582

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5071502
• LogD (pH = 7.4): 2.616496
• Log P: 4.6773314
• 摩尔折射率: 92.5143 cm^3
• 极化性: 37.264057 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 4.31

产品相关信息

• 纯度: 95%