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

• ChemBase编号: 655838
• 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)N1CC(c2c(c3ccc(cc3)F)cn[nH]2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H18FN5O3/c20-13-5-3-11(4-6-13)14-9-21-24-17(14)12-2-1-7-25(10-12)18(27)15-8-16(26)23-19(28)22-15/h3-6,8-9,12H,1-2,7,10H2,(H,21,24)(H2,22,23,26,28)
• InChIKey: WHBGRMNVUXXXRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.813837
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.66137445
• LogD (pH = 7.4): 0.6454067
• Log P: 0.66164964
• 摩尔折射率: 100.5715 cm^3
• 极化性: 38.13617 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: 0.95
• LOG S: -2.81
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 3