{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[1-(3-methylpyridin-2-yl)propan-2-yl]amine

• ChemBase编号: 817773
• 分子式: C21H26N4
• 平均质量: 334.45794
• 单一同位素质量: 334.21574685
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CNC(Cc1ncccc1C)C
• Canonical SMILES: CC(Cc1ncccc1C)NCc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C21H26N4/c1-14-7-8-18(10-16(14)3)21-19(13-24-25-21)12-23-17(4)11-20-15(2)6-5-9-22-20/h5-10,13,17,23H,11-12H2,1-4H3,(H,24,25)
• InChIKey: CBACZDMNUFOHFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[1-(3-methylpyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}[1-(3-methylpyridin-2-yl)propan-2-yl]amine
• 别名: N-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-1-(3-methyl-2-pyridinyl)-2-propanamine

理论计算性质

JChem

• Acid pKa: 14.510381
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.444555
• LogD (pH = 7.4): 2.5551217
• Log P: 4.650979
• 摩尔折射率: 103.9329 cm^3
• 极化性: 40.97152 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 3.71
• LOG S: -2.52
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 6