1-(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: 475944
• 分子式: C20H20FN5O3
• 平均质量: 397.4029032
• 单一同位素质量: 397.15501775
• SMILES: c1(=O)[nH]c(=O)ccn1CC(=O)N1CC(c2c(c3ccc(cc3)F)cn[nH]2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)Cn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C20H20FN5O3/c21-15-5-3-13(4-6-15)16-10-22-24-19(16)14-2-1-8-25(11-14)18(28)12-26-9-7-17(27)23-20(26)29/h3-7,9-10,14H,1-2,8,11-12H2,(H,22,24)(H,23,27,29)
• InChIKey: BWSXTGWGMVGXMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(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: 1-(2-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)-3H-pyrimidine-2,4-dione
• 别名: 1-(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: 9.746816
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.73559195
• LogD (pH = 7.4): 0.73375416
• Log P: 0.7356825
• 摩尔折射率: 104.2475 cm^3
• 极化性: 39.968433 Å^3
• 极化表面积: 98.4 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: 1.17
• LOG S: -3.1
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 4