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

• ChemBase编号: 375862
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)N1CC(c2c(cn[nH]2)Cc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1Cc1ccccc1)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C21H23N5O3/c27-18(10-17-11-22-21(29)24-20(17)28)26-8-4-7-15(13-26)19-16(12-23-25-19)9-14-5-2-1-3-6-14/h1-3,5-6,11-12,15H,4,7-10,13H2,(H,23,25)(H2,22,24,28,29)
• InChIKey: WPBNDDDWOBIBOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[3-(4-benzyl-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-benzyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.6734915
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.8556182
• LogD (pH = 7.4): 0.85348463
• Log P: 0.85576725
• 摩尔折射率: 108.2743 cm^3
• 极化性: 40.706493 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.02
• LOG S: -3.79
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 5