{[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}({imidazo[1,2-a]pyridin-3-ylmethyl})amine

• ChemBase编号: 554247
• 分子式: C25H22FN5O
• 平均质量: 427.4734832
• 单一同位素质量: 427.18083857
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNCc1n2c(nc1)cccc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1cccc(c1)F)CNCc1cnc2n1cccc2
• InChI: InChI=1S/C25H22FN5O/c1-32-23-10-8-21(9-11-23)31-17-19(25(29-31)18-5-4-6-20(26)13-18)14-27-15-22-16-28-24-7-2-3-12-30(22)24/h2-13,16-17,27H,14-15H2,1H3
• InChIKey: GGZDTMJIOIARGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}({imidazo[1,2-a]pyridin-3-ylmethyl})amine
• IUPAC传统名: {[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}({imidazo[1,2-a]pyridin-3-ylmethyl})amine
• 别名: 1-[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-(imidazo[1,2-a]pyridin-3-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2155031
• LogD (pH = 7.4): 3.1564767
• Log P: 4.0662975
• 摩尔折射率: 123.48 cm^3
• 极化性: 48.292816 Å^3
• 极化表面积: 56.38 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.98
• LOG S: -5.98
• 极化表面积: 56.38 Å^2
• 可自由旋转的化学键: 6