1-{[1-(2-hydroxyethyl)-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]methyl}-5,5-dimethylimidazolidine-2,4-dione

• ChemBase编号: 729072
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(nc(n(n1)CCO)CN1C(=O)NC(=O)C1(C)C)c1c[nH]c2c1cccc2
• Canonical SMILES: OCCn1nc(nc1CN1C(=O)NC(=O)C1(C)C)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H20N6O3/c1-18(2)16(26)21-17(27)23(18)10-14-20-15(22-24(14)7-8-25)12-9-19-13-6-4-3-5-11(12)13/h3-6,9,19,25H,7-8,10H2,1-2H3,(H,21,26,27)
• InChIKey: ZGERHXWXBSUTCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-hydroxyethyl)-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]methyl}-5,5-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 1-{[2-(2-hydroxyethyl)-5-(1H-indol-3-yl)-1,2,4-triazol-3-yl]methyl}-5,5-dimethylimidazolidine-2,4-dione
• 别名: 1-{[1-(2-hydroxyethyl)-3-(1H-indol-3-yl)-1H-1,2,4-triazol-5-yl]methyl}-5,5-dimethylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 10.146691
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.1151822
• LogD (pH = 7.4): 1.1144253
• Log P: 1.1151961
• 摩尔折射率: 119.957 cm^3
• 极化性: 38.70789 Å^3
• 极化表面积: 116.14 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: 5
• 质子供体: 3
• Log P: 0.93
• LOG S: -2.68
• 极化表面积: 116.14 Å^2
• 可自由旋转的化学键: 5