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

• ChemBase编号: 823814
• 分子式: C20H20FN5O2
• 平均质量: 381.4035032
• 单一同位素质量: 381.16010313
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCC(c2c(c3cc(F)ccc3)cn[nH]2)CC1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C20H20FN5O2/c1-12-22-10-17(19(27)24-12)20(28)26-7-5-13(6-8-26)18-16(11-23-25-18)14-3-2-4-15(21)9-14/h2-4,9-11,13H,5-8H2,1H3,(H,23,25)(H,22,24,27)
• InChIKey: BYYWDIRFNDGHFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.010822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9257297
• LogD (pH = 7.4): 0.9166152
• Log P: 0.92591655
• 摩尔折射率: 102.8197 cm^3
• 极化性: 39.456673 Å^3
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.96
• LOG S: -2.8
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 3