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

• ChemBase编号: 402086
• 分子式: C23H23F2N5
• 平均质量: 407.4590264
• 单一同位素质量: 407.1921522
• SMILES: n1(nc(c(c1)CNCc1c([nH]nc1C)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CNCc1c(C)n[nH]c1C
• InChI: InChI=1S/C23H23F2N5/c1-14-6-4-5-7-19(14)23-17(11-26-12-20-15(2)27-28-16(20)3)13-30(29-23)22-9-8-18(24)10-21(22)25/h4-10,13,26H,11-12H2,1-3H3,(H,27,28)
• InChIKey: SSNHATOHQRAXHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]amine
• 别名: 1-[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 15.049412
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9972619
• LogD (pH = 7.4): 3.6683931
• Log P: 4.8089027
• 摩尔折射率: 115.9471 cm^3
• 极化性: 44.549225 Å^3
• 极化表面积: 58.53 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: 2
• Log P: 3.81
• LOG S: -5.88
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6