{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]amine

• ChemBase编号: 388156
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: c1(c(c[nH]n1)CNC(Cn1cncc1)C(C)(C)C)c1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)c1n[nH]cc1CNC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C20H26FN5O/c1-20(2,3)18(12-26-8-7-22-13-26)23-10-14-11-24-25-19(14)16-6-5-15(27-4)9-17(16)21/h5-9,11,13,18,23H,10,12H2,1-4H3,(H,24,25)
• InChIKey: ZQZGXBKPXAZIOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]amine
• 别名: N-{[3-(2-fluoro-4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-(1H-imidazol-1-yl)-3,3-dimethyl-2-butanamine

理论计算性质

JChem

• Acid pKa: 14.210229
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.15714394
• LogD (pH = 7.4): 1.430133
• Log P: 3.442883
• 摩尔折射率: 104.1902 cm^3
• 极化性: 40.996037 Å^3
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.23
• LOG S: -3.88
• 极化表面积: 67.76 Å^2
• 可自由旋转的化学键: 7