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

• ChemBase编号: 631385
• 分子式: C25H28FN5O
• 平均质量: 433.5211232
• 单一同位素质量: 433.22778876
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(Cc1cn(nc1)C)C(C)C
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN(C(C)C)Cc1cnn(c1)C)c1ccccc1
• InChI: InChI=1S/C25H28FN5O/c1-18(2)30(15-19-13-27-29(3)14-19)16-20-17-31(21-8-6-5-7-9-21)28-25(20)23-11-10-22(32-4)12-24(23)26/h5-14,17-18H,15-16H2,1-4H3
• InChIKey: UHZFAGBFBYYOKO-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}[(1-methyl-1H-pyrazol-4-yl)methyl](propan-2-yl)amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}(isopropyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2136538
• LogD (pH = 7.4): 3.9845796
• Log P: 4.9442835
• 摩尔折射率: 137.0896 cm^3
• 极化性: 49.432446 Å^3
• 极化表面积: 48.11 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: 6
• 质子供体: 0
• Log P: 4.78
• LOG S: -4.41
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 6