1-{3-oxo-3-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 865072
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1CCC(c2c(cn[nH]2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]ncc1c1ccccc1)CCn1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C21H23N5O3/c27-18-8-12-26(21(29)23-18)13-9-19(28)25-10-6-16(7-11-25)20-17(14-22-24-20)15-4-2-1-3-5-15/h1-5,8,12,14,16H,6-7,9-11,13H2,(H,22,24)(H,23,27,29)
• InChIKey: VTYUQKGSJIDZKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-oxo-3-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-oxo-3-[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]propyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-oxo-3-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]propyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.762018
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7883465
• LogD (pH = 7.4): 0.78657436
• Log P: 0.7884366
• 摩尔折射率: 108.8293 cm^3
• 极化性: 42.11125 Å^3
• 极化表面积: 98.4 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: 2
• Log P: 1.22
• LOG S: -3.11
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 5