(diphenylmethyl)({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 830064
• 分子式: C23H20FN3
• 平均质量: 357.4234032
• 单一同位素质量: 357.16412588
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNC(c1ccccc1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H20FN3/c24-21-13-11-19(12-14-21)23-20(16-26-27-23)15-25-22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,16,22,25H,15H2,(H,26,27)
• InChIKey: UPGJTSOBYDVFIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (diphenylmethyl)({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: (diphenylmethyl)({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine
• 别名: (diphenylmethyl){[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amine

理论计算性质

JChem

• Acid pKa: 14.503306
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.752987
• LogD (pH = 7.4): 4.441665
• Log P: 5.5202694
• 摩尔折射率: 106.8694 cm^3
• 极化性: 42.18558 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.1
• LOG S: -4.3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 6