{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)amine

• ChemBase编号: 572883
• 分子式: C25H21ClFN5
• 平均质量: 445.9191432
• 单一同位素质量: 445.1469516
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNCc1nc2n(c1)c(ccc2)C)c1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCc1nc2n(c1)c(C)ccc2
• InChI: InChI=1S/C25H21ClFN5/c1-17-5-4-8-24-29-20(16-31(17)24)14-28-13-18-15-32(21-11-9-19(27)10-12-21)30-25(18)22-6-2-3-7-23(22)26/h2-12,15-16,28H,13-14H2,1H3
• InChIKey: KJRODDYZVXZSIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)amine
• 别名: 1-[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.862738
• LogD (pH = 7.4): 4.5767913
• Log P: 5.1890454
• 摩尔折射率: 126.5716 cm^3
• 极化性: 49.408287 Å^3
• 极化表面积: 47.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.89
• LOG S: -7.2
• 极化表面积: 47.15 Å^2
• 可自由旋转的化学键: 6