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

• ChemBase编号: 655174
• 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)N1CC(c2c(c3ccc(cc3)F)cn[nH]2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C21H22FN5O2/c1-13-23-10-16(21(29)25-13)9-19(28)27-8-2-3-15(12-27)20-18(11-24-26-20)14-4-6-17(22)7-5-14/h4-7,10-11,15H,2-3,8-9,12H2,1H3,(H,24,26)(H,23,25,29)
• InChIKey: FWOSCANTLZUAMY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.235144
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8999332
• LogD (pH = 7.4): 0.89452744
• Log P: 0.90010756
• 摩尔折射率: 107.2701 cm^3
• 极化性: 41.290752 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: 1.86
• LOG S: -3.67
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 4