{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[(3-phenyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 324075
• 分子式: C22H22FN5
• 平均质量: 375.4419832
• 单一同位素质量: 375.18592395
• SMILES: n1(c(c(cn1)C(NCc1c(n[nH]c1)c1ccccc1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NCc1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C22H22FN5/c1-15(21-14-26-28(16(21)2)20-10-6-9-19(23)11-20)24-12-18-13-25-27-22(18)17-7-4-3-5-8-17/h3-11,13-15,24H,12H2,1-2H3,(H,25,27)
• InChIKey: ADJDOZVSFPWUER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[(3-phenyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}[(3-phenyl-1H-pyrazol-4-yl)methyl]amine
• 别名: 1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]ethanamine

理论计算性质

JChem

• Acid pKa: 14.477479
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6105013
• LogD (pH = 7.4): 3.2730162
• Log P: 4.4379845
• 摩尔折射率: 110.5168 cm^3
• 极化性: 43.242313 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: 3.49
• LOG S: -5.25
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 6