5-(2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 819251
• 分子式: C20H20FN5O3
• 平均质量: 397.4029032
• 单一同位素质量: 397.15501775
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CC(c2c(c3ccc(cc3)F)cn[nH]2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H20FN5O3/c21-15-5-3-12(4-6-15)16-10-23-25-18(16)13-2-1-7-26(11-13)17(27)8-14-9-22-20(29)24-19(14)28/h3-6,9-10,13H,1-2,7-8,11H2,(H,23,25)(H2,22,24,28,29)
• InChIKey: NXJBNTGCKWVCQX-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)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-(2-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-(2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.673486
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.5538055
• LogD (pH = 7.4): 0.5516186
• Log P: 0.55390054
• 摩尔折射率: 103.8897 cm^3
• 极化性: 39.968433 Å^3
• 极化表面积: 107.19 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: 3
• Log P: 1.92
• LOG S: -3.74
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 4