5-[1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione

• ChemBase编号: 352809
• 分子式: C25H33N5O3
• 平均质量: 451.56122
• 单一同位素质量: 451.25833994
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC(C2(C(=O)NC(=O)N2)CCCc2ccccc2)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC(CC1)C1(CCCc2ccccc2)NC(=O)NC1=O)C
• InChI: InChI=1S/C25H33N5O3/c1-3-8-20-17-21(29(2)28-20)22(31)30-15-12-19(13-16-30)25(23(32)26-24(33)27-25)14-7-11-18-9-5-4-6-10-18/h4-6,9-10,17,19H,3,7-8,11-16H2,1-2H3,(H2,26,27,32,33)
• InChIKey: BWSDYQVOAUILPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2-methyl-5-propylpyrazole-3-carbonyl)piperidin-4-yl]-5-(3-phenylpropyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-4-piperidinyl}-5-(3-phenylpropyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.173316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.9326785
• LogD (pH = 7.4): 2.9320529
• Log P: 2.932777
• 摩尔折射率: 137.1368 cm^3
• 极化性: 47.938503 Å^3
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.25
• LOG S: -6.68
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 6