5-(2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase编号: 551885
• 分子式: C21H22FN5O2
• 平均质量: 395.4300832
• 单一同位素质量: 395.17575319
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CCC(c2c(c3cc(F)ccc3)cn[nH]2)CC1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C21H22FN5O2/c1-13-23-11-16(21(29)25-13)10-19(28)27-7-5-14(6-8-27)20-18(12-24-26-20)15-3-2-4-17(22)9-15/h2-4,9,11-12,14H,5-8,10H2,1H3,(H,24,26)(H,23,25,29)
• InChIKey: IMQGACLDTUWSNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 5-(2-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)-2-methyl-3H-pyrimidin-4-one
• 别名: 5-(2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)-2-methylpyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.235139
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.85837036
• LogD (pH = 7.4): 0.85297054
• Log P: 0.85855085
• 摩尔折射率: 107.3689 cm^3
• 极化性: 41.29356 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.73
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 4