[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 616755
• 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)CN(Cc1c(n[nH]c1)c1cc(c(cc1)C)C)C
• Canonical SMILES: CN(Cc1c(C)n[nH]c1C)Cc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C19H25N5/c1-12-6-7-16(8-13(12)2)19-17(9-20-23-19)10-24(5)11-18-14(3)21-22-15(18)4/h6-9H,10-11H2,1-5H3,(H,20,23)(H,21,22)
• InChIKey: UAZIBIMFPFJZKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: [(3,5-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• 别名: 1-[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.397983
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1871005
• LogD (pH = 7.4): 2.9497097
• Log P: 3.6383336
• 摩尔折射率: 101.1759 cm^3
• 极化性: 38.62629 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.13
• LOG S: -3.11
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 5