5-[4-(1-methyl-1H-indazol-5-yl)phenyl]imidazolidine-2,4-dione

• ChemBase编号: 661076
• 分子式: C17H14N4O2
• 平均质量: 306.31866
• 单一同位素质量: 306.11167571
• SMILES: N1C(=O)C(NC1=O)c1ccc(c2cc3c(n(nc3)C)cc2)cc1
• Canonical SMILES: O=C1NC(=O)C(N1)c1ccc(cc1)c1ccc2c(c1)cnn2C
• InChI: InChI=1S/C17H14N4O2/c1-21-14-7-6-12(8-13(14)9-18-21)10-2-4-11(5-3-10)15-16(22)20-17(23)19-15/h2-9,15H,1H3,(H2,19,20,22,23)
• InChIKey: KEYZRFOIMNOOGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1-methyl-1H-indazol-5-yl)phenyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-[4-(1-methylindazol-5-yl)phenyl]imidazolidine-2,4-dione
• 别名: 5-[4-(1-methyl-1H-indazol-5-yl)phenyl]imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.575588
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.580122
• LogD (pH = 7.4): 1.577316
• Log P: 1.5801722
• 摩尔折射率: 95.7713 cm^3
• 极化性: 34.561577 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.08
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 2