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

• ChemBase编号: 499316
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1CCC(c2[nH]nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C20H23N5O3/c26-18-12-25(20(28)21-18)13-19(27)24-8-6-15(7-9-24)17-11-16(22-23-17)10-14-4-2-1-3-5-14/h1-5,11,15H,6-10,12-13H2,(H,22,23)(H,21,26,28)
• InChIKey: ZBWZPAGBSGFSQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.617741
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.27446663
• LogD (pH = 7.4): 0.27238035
• Log P: 0.274979
• 摩尔折射率: 103.3839 cm^3
• 极化性: 39.115086 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: 1.13
• LOG S: -2.95
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 5