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

• ChemBase编号: 572745
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: N1(C(=O)NC(C1=O)CC(=O)N1CCC(c2n[nH]cc2C)CC1)CCC
• Canonical SMILES: CCCN1C(=O)NC(C1=O)CC(=O)N1CCC(CC1)c1n[nH]cc1C
• InChI: InChI=1S/C17H25N5O3/c1-3-6-22-16(24)13(19-17(22)25)9-14(23)21-7-4-12(5-8-21)15-11(2)10-18-20-15/h10,12-13H,3-9H2,1-2H3,(H,18,20)(H,19,25)
• InChIKey: VRBRVBUPOVNBPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}-3-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}-3-propylimidazolidine-2,4-dione
• 别名: 5-{2-[4-(4-methyl-1H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}-3-propylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.371232
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4387417
• LogD (pH = 7.4): 0.4387786
• Log P: 0.43882552
• 摩尔折射率: 92.4766 cm^3
• 极化性: 35.08322 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: 0.59
• LOG S: -2.24
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 5