{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 831435
• 分子式: C25H27FN6O
• 平均质量: 446.5198832
• 单一同位素质量: 446.22303773
• SMILES: c1(nc2n(c1CNCc1cn(nc1)c1cc(F)ccc1)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CNCc1c(nc2n1cccc2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C25H27FN6O/c1-18-7-6-12-31-22(23(29-24(18)31)25(33)30-10-3-2-4-11-30)16-27-14-19-15-28-32(17-19)21-9-5-8-20(26)13-21/h5-9,12-13,15,17,27H,2-4,10-11,14,16H2,1H3
• InChIKey: JEYGRZKOPGQODS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: {[1-(3-fluorophenyl)pyrazol-4-yl]methyl}({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 1-[1-(3-fluorophenyl)-1H-pyrazol-4-yl]-N-{[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2273843
• LogD (pH = 7.4): 2.8667042
• Log P: 3.2385232
• 摩尔折射率: 127.9356 cm^3
• 极化性: 47.8989 Å^3
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.63
• LOG S: -6.16
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 6