6-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 731721
• 分子式: C19H18FN5O3
• 平均质量: 383.3763232
• 单一同位素质量: 383.13936768
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)N1CCC(c2c(c3cc(F)ccc3)cn[nH]2)CC1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H18FN5O3/c20-13-3-1-2-12(8-13)14-10-21-24-17(14)11-4-6-25(7-5-11)18(27)15-9-16(26)23-19(28)22-15/h1-3,8-11H,4-7H2,(H,21,24)(H2,22,23,26,28)
• InChIKey: LVXVHLAVIXLEQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 6-({4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 8.813901
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6198183
• LogD (pH = 7.4): 0.60385233
• Log P: 0.6200929
• 摩尔折射率: 100.6703 cm^3
• 极化性: 38.13892 Å^3
• 极化表面积: 107.19 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: 3
• Log P: 1.02
• LOG S: -2.87
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 3