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

• ChemBase编号: 419526
• 分子式: C24H26FN5O
• 平均质量: 419.4945432
• 单一同位素质量: 419.2121387
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN(CCn1c(ncc1)C)C
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN(CCn1ccnc1C)C)c1ccccc1
• InChI: InChI=1S/C24H26FN5O/c1-18-26-11-12-29(18)14-13-28(2)16-19-17-30(20-7-5-4-6-8-20)27-24(19)22-10-9-21(31-3)15-23(22)25/h4-12,15,17H,13-14,16H2,1-3H3
• InChIKey: MQXXXYUMVMZQMF-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)[2-(2-methyl-1H-imidazol-1-yl)ethyl]amine
• IUPAC传统名: {[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}(methyl)[2-(2-methylimidazol-1-yl)ethyl]amine
• 别名: N-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-N-methyl-2-(2-methyl-1H-imidazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.46448824
• LogD (pH = 7.4): 2.7634044
• Log P: 4.048559
• 摩尔折射率: 120.7874 cm^3
• 极化性: 47.518803 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: 4.33
• LOG S: -4.87
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 7