[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl})methylamine

• ChemBase编号: 584153
• 分子式: C19H25N5
• 平均质量: 323.4353
• 单一同位素质量: 323.21099583
• SMILES: c1(c(n(nc1)C)C)CN(Cc1c(c2c(ccc(c2)C)C)n[nH]c1)C
• Canonical SMILES: CN(Cc1cnn(c1C)C)Cc1c[nH]nc1c1cc(C)ccc1C
• InChI: InChI=1S/C19H25N5/c1-13-6-7-14(2)18(8-13)19-17(9-20-22-19)12-23(4)11-16-10-21-24(5)15(16)3/h6-10H,11-12H2,1-5H3,(H,20,22)
• InChIKey: NXXDHHRUPNUMKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,5-dimethyl-1H-pyrazol-4-yl)methyl]({[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl})methylamine
• IUPAC传统名: {[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[(1,5-dimethylpyrazol-4-yl)methyl]methylamine
• 别名: 1-[3-(2,5-dimethylphenyl)-1H-pyrazol-4-yl]-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• Acid pKa: 14.486638
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2479044
• LogD (pH = 7.4): 3.0001354
• Log P: 3.6306396
• 摩尔折射率: 111.8004 cm^3
• 极化性: 38.626595 Å^3
• 极化表面积: 49.74 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: 1
• Log P: 3.18
• LOG S: -3.27
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 5