1-(4-{3-[({[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]pyridin-2-yl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 484141
• 分子式: C22H25FN6O
• 平均质量: 408.4719032
• 单一同位素质量: 408.20738767
• SMILES: n1(ncc(c1)CNCc1c(N2CCN(C(=O)C)CC2)nccc1)c1c(F)cccc1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncccc1CNCc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C22H25FN6O/c1-17(30)27-9-11-28(12-10-27)22-19(5-4-8-25-22)15-24-13-18-14-26-29(16-18)21-7-3-2-6-20(21)23/h2-8,14,16,24H,9-13,15H2,1H3
• InChIKey: VYISIKFLXDVPGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[({[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]pyridin-2-yl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{3-[({[1-(2-fluorophenyl)pyrazol-4-yl]methyl}amino)methyl]pyridin-2-yl}piperazin-1-yl)ethanone
• 别名: 1-[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]-N-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31059957
• LogD (pH = 7.4): 1.449975
• Log P: 2.043431
• 摩尔折射率: 115.4032 cm^3
• 极化性: 43.633347 Å^3
• 极化表面积: 66.29 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: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.99
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 6