N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2-(2,5-dioxoimidazolidin-4-yl)acetamide

• ChemBase编号: 537974
• 分子式: C14H14ClN5O3
• 平均质量: 335.74566
• 单一同位素质量: 335.07851701
• SMILES: n1c(c2c(n1C)cccc2Cl)CNC(=O)CC1C(=O)NC(=O)N1
• Canonical SMILES: O=C(CC1NC(=O)NC1=O)NCc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C14H14ClN5O3/c1-20-10-4-2-3-7(15)12(10)9(19-20)6-16-11(21)5-8-13(22)18-14(23)17-8/h2-4,8H,5-6H2,1H3,(H,16,21)(H2,17,18,22,23)
• InChIKey: CEPXYBJBNDAHHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2-(2,5-dioxoimidazolidin-4-yl)acetamide
• IUPAC传统名: N-[(4-chloro-1-methylindazol-3-yl)methyl]-2-(2,5-dioxoimidazolidin-4-yl)acetamide
• 别名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2-(2,5-dioxoimidazolidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.368925
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.24986807
• LogD (pH = 7.4): -0.25439405
• Log P: -0.24980706
• 摩尔折射率: 92.4206 cm^3
• 极化性: 32.31748 Å^3
• 极化表面积: 105.12 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: 4
• 质子供体: 3
• Log P: -0.49
• LOG S: -2.54
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 4