[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl](methyl)amine

• ChemBase编号: 124442
• 分子式: C13H17N3
• 平均质量: 215.29418
• 单一同位素质量: 215.14224756
• SMILES: n1(nc(c(c1C)CNC)C)c1ccccc1
• Canonical SMILES: CNCc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C13H17N3/c1-10-13(9-14-3)11(2)16(15-10)12-7-5-4-6-8-12/h4-8,14H,9H2,1-3H3
• InChIKey: UDAJIVJBHSXIDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl](methyl)amine
• IUPAC传统名: [(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl](methyl)amine
• 别名: N-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl]-N-methylamine; 1-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-methylmethanamine

登记号

• MDL号: MFCD02656667
• PubChem SID: 162218795
• PubChem CID: 4961800

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.1417025
• LogD (pH = 7.4): 0.2341239
• Log P: 1.9483446
• 摩尔折射率: 67.4089 cm^3
• 极化性: 26.181324 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.002

产品相关信息

• 纯度: 95%