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

• ChemBase编号: 449834
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c1(c([nH]nc1C)C)CCN(Cc1c(n2nccc2)ccc(c1)C)C
• Canonical SMILES: CN(Cc1cc(C)ccc1n1cccn1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H25N5/c1-14-6-7-19(24-10-5-9-20-24)17(12-14)13-23(4)11-8-18-15(2)21-22-16(18)3/h5-7,9-10,12H,8,11,13H2,1-4H3,(H,21,22)
• InChIKey: ULNFXSIFAHLYRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl){[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}amine
• IUPAC传统名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl){[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}amine
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]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): -0.1764689
• LogD (pH = 7.4): 1.2289023
• Log P: 3.1621323
• 摩尔折射率: 100.7998 cm^3
• 极化性: 37.930042 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: 3.46
• LOG S: -3.51
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6