{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(2,4,6-trimethylphenyl)methyl]amine

• ChemBase编号: 668723
• 分子式: C20H22FN3
• 平均质量: 323.4071832
• 单一同位素质量: 323.17977594
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNCc1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)CNCc1c[nH]nc1c1ccc(cc1)F
• InChI: InChI=1S/C20H22FN3/c1-13-8-14(2)19(15(3)9-13)12-22-10-17-11-23-24-20(17)16-4-6-18(21)7-5-16/h4-9,11,22H,10,12H2,1-3H3,(H,23,24)
• InChIKey: FSMLFDRWMZXHMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(2,4,6-trimethylphenyl)methyl]amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[(2,4,6-trimethylphenyl)methyl]amine
• 别名: 1-[3-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(mesitylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1749678
• LogD (pH = 7.4): 3.5240738
• Log P: 5.2762938
• 摩尔折射率: 97.7102 cm^3
• 极化性: 37.856327 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• Acid pKa: 14.503503

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.15
• LOG S: -4.09
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 5