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

• ChemBase编号: 516135
• 分子式: C24H26FN5O
• 平均质量: 419.4945432
• 单一同位素质量: 419.2121387
• SMILES: n1(nc(c(c1)CN(CCn1cncc1)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN(CCn1cncc1)C)c1ccccc1C
• InChI: InChI=1S/C24H26FN5O/c1-18-6-4-5-7-22(18)30-16-20(15-28(2)12-13-29-11-10-26-17-29)24(27-30)19-8-9-23(31-3)21(25)14-19/h4-11,14,16-17H,12-13,15H2,1-3H3
• InChIKey: GEWLMYPXFCPOGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}[2-(1H-imidazol-1-yl)ethyl]methylamine
• IUPAC传统名: {[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}[2-(imidazol-1-yl)ethyl]methylamine
• 别名: N-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-(1H-imidazol-1-yl)-N-methylethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3351673
• LogD (pH = 7.4): 3.261583
• Log P: 4.4389157
• 摩尔折射率: 121.3879 cm^3
• 极化性: 47.512936 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: 4.36
• LOG S: -4.58
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 7