{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)(propan-2-yl)amine

• ChemBase编号: 398563
• 分子式: C21H24FN3O
• 平均质量: 353.4331632
• 单一同位素质量: 353.19034062
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(C(C)C)C
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN(C(C)C)C)c1ccccc1
• InChI: InChI=1S/C21H24FN3O/c1-15(2)24(3)13-16-14-25(17-8-6-5-7-9-17)23-21(16)19-11-10-18(26-4)12-20(19)22/h5-12,14-15H,13H2,1-4H3
• InChIKey: CQHZYTTUFJHIKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)(propan-2-yl)amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}(isopropyl)methylamine
• 别名: N-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-N-methyl-2-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4771019
• LogD (pH = 7.4): 2.9246516
• Log P: 4.79195
• 摩尔折射率: 103.5736 cm^3
• 极化性: 41.28999 Å^3
• 极化表面积: 30.29 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: 0
• Log P: 4.9
• LOG S: -4.09
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4