[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 643051
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H25N5/c1-14-18(15(2)21-20-14)10-11-23(3)12-17-13-24(4)22-19(17)16-8-6-5-7-9-16/h5-9,13H,10-12H2,1-4H3,(H,20,21)
• InChIKey: DUEOQUBCGZEDDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)[(1-methyl-3-phenylpyrazol-4-yl)methyl]amine
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• Acid pKa: 16.27858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.22639218
• LogD (pH = 7.4): 1.3172936
• Log P: 3.023828
• 摩尔折射率: 111.0645 cm^3
• 极化性: 38.626865 Å^3
• 极化表面积: 49.74 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: 2.96
• LOG S: -3.08
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6