5-ethyl-5-[1-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 472040
• 分子式: C19H22N6O3
• 平均质量: 382.41638
• 单一同位素质量: 382.17533859
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)N1CCC(C2(C(=O)NC(=O)N2)CC)CC1
• Canonical SMILES: CCC1(NC(=O)NC1=O)C1CCN(CC1)C(=O)c1cnnn1c1ccccc1
• InChI: InChI=1S/C19H22N6O3/c1-2-19(17(27)21-18(28)22-19)13-8-10-24(11-9-13)16(26)15-12-20-23-25(15)14-6-4-3-5-7-14/h3-7,12-13H,2,8-11H2,1H3,(H2,21,22,27,28)
• InChIKey: LZFCFVAIENEISO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-[1-(1-phenyl-1H-1,2,3-triazole-5-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-[1-(3-phenyl-1,2,3-triazole-4-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-ethyl-5-{1-[(1-phenyl-1H-1,2,3-triazol-5-yl)carbonyl]piperidin-4-yl}imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.146977
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9104336
• LogD (pH = 7.4): 0.9096754
• Log P: 0.91044354
• 摩尔折射率: 101.8357 cm^3
• 极化性: 38.79552 Å^3
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.25
• LOG S: -3.51
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 4