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

• ChemBase编号: 864221
• 分子式: C18H18F2N4
• 平均质量: 328.3591264
• 单一同位素质量: 328.14995304
• SMILES: c1(c(c2c(cc(cc2)F)F)n[nH]c1)CN(Cc1c(cncc1)C)C
• Canonical SMILES: CN(Cc1ccncc1C)Cc1c[nH]nc1c1ccc(cc1F)F
• InChI: InChI=1S/C18H18F2N4/c1-12-8-21-6-5-13(12)10-24(2)11-14-9-22-23-18(14)16-4-3-15(19)7-17(16)20/h3-9H,10-11H2,1-2H3,(H,22,23)
• InChIKey: JGKILJSCHCDDPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.18039
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.88131964
• LogD (pH = 7.4): 2.658588
• Log P: 3.5575283
• 摩尔折射率: 90.982 cm^3
• 极化性: 34.893925 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: 3.3
• LOG S: -2.1
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5