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

• ChemBase编号: 836496
• 分子式: C14H17F2N3
• 平均质量: 265.3016864
• 单一同位素质量: 265.139054
• SMILES: c1(c([nH]nc1C)C)CN(Cc1c(cc(cc1)F)F)C
• Canonical SMILES: CN(Cc1c(C)n[nH]c1C)Cc1ccc(cc1F)F
• InChI: InChI=1S/C14H17F2N3/c1-9-13(10(2)18-17-9)8-19(3)7-11-4-5-12(15)6-14(11)16/h4-6H,7-8H2,1-3H3,(H,17,18)
• InChIKey: SVYJLAFFBBBFNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2,4-difluorophenyl)methyl][(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC传统名: [(2,4-difluorophenyl)methyl][(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methylamine
• 别名: (2,4-difluorobenzyl)[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methylamine

理论计算性质

JChem

• Acid pKa: 15.047305
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1764855
• LogD (pH = 7.4): 2.4478943
• Log P: 2.5596352
• 摩尔折射率: 73.0747 cm^3
• 极化性: 26.642368 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.01
• LOG S: -2.7
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4