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

• ChemBase编号: 492577
• 分子式: C23H23F2N5
• 平均质量: 407.4590264
• 单一同位素质量: 407.1921522
• SMILES: n1(nc(cc1C)C)c1cc(CN(Cc2c(c3c(cc(cc3)F)F)n[nH]c2)C)ccc1
• Canonical SMILES: CN(Cc1c[nH]nc1c1ccc(cc1F)F)Cc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C23H23F2N5/c1-15-9-16(2)30(28-15)20-6-4-5-17(10-20)13-29(3)14-18-12-26-27-23(18)21-8-7-19(24)11-22(21)25/h4-12H,13-14H2,1-3H3,(H,26,27)
• InChIKey: LHJHDRZMWGQFOP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.180392
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5808971
• LogD (pH = 7.4): 3.252171
• Log P: 4.6785293
• 摩尔折射率: 116.2006 cm^3
• 极化性: 44.626884 Å^3
• 极化表面积: 49.74 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: 4
• 质子供体: 1
• Log P: 4.58
• LOG S: -5.06
• 极化表面积: 49.74 Å^2
• 可自由旋转的化学键: 6