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

• ChemBase编号: 386512
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: n1(ncc(c1)CN(CCc1c([nH]nc1C)C)C)c1c(C)cccc1
• Canonical SMILES: CN(Cc1cnn(c1)c1ccccc1C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H25N5/c1-14-7-5-6-8-19(14)24-13-17(11-20-24)12-23(4)10-9-18-15(2)21-22-16(18)3/h5-8,11,13H,9-10,12H2,1-4H3,(H,21,22)
• InChIKey: UGLSTKKPKWXCIE-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-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl){[1-(2-methylphenyl)pyrazol-4-yl]methyl}amine
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-{[1-(2-methylphenyl)-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): 0.37134436
• LogD (pH = 7.4): 2.1376517
• Log P: 3.1621323
• 摩尔折射率: 100.7998 cm^3
• 极化性: 37.930656 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