[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)[(6-methylpyridin-2-yl)methyl]amine

• ChemBase编号: 829302
• 分子式: C15H22N4
• 平均质量: 258.36198
• 单一同位素质量: 258.18444672
• SMILES: c1(c([nH]nc1C)C)CCN(Cc1nc(ccc1)C)C
• Canonical SMILES: CN(Cc1cccc(n1)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H22N4/c1-11-6-5-7-14(16-11)10-19(4)9-8-15-12(2)17-18-13(15)3/h5-7H,8-10H2,1-4H3,(H,17,18)
• InChIKey: WQSXTDYJBOFOMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)[(6-methylpyridin-2-yl)methyl]amine
• IUPAC传统名: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl](methyl)[(6-methylpyridin-2-yl)methyl]amine
• 别名: 2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[(6-methylpyridin-2-yl)methyl]ethanamine

理论计算性质

JChem

• Acid pKa: 16.278568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7526327
• LogD (pH = 7.4): 0.9860982
• Log P: 1.5580621
• 摩尔折射率: 79.3093 cm^3
• 极化性: 29.939312 Å^3
• 极化表面积: 44.81 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: 2.07
• LOG S: -0.55
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5