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

• ChemBase编号: 688288
• 分子式: C16H18ClN5O3
• 平均质量: 363.79882
• 单一同位素质量: 363.10981714
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)NCc1nn(c2c1c(Cl)ccc2)C)C)C
• Canonical SMILES: O=C(CC1N(C)C(=O)N(C1=O)C)NCc1nn(c2c1c(Cl)ccc2)C
• InChI: InChI=1S/C16H18ClN5O3/c1-20-12(15(24)21(2)16(20)25)7-13(23)18-8-10-14-9(17)5-4-6-11(14)22(3)19-10/h4-6,12H,7-8H2,1-3H3,(H,18,23)
• InChIKey: ZTZYPFMRQKZBHB-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-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• IUPAC传统名: N-[(4-chloro-1-methylindazol-3-yl)methyl]-2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetamide
• 别名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2-(1,3-dimethyl-2,5-dioxo-4-imidazolidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.346725
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19754212
• LogD (pH = 7.4): 0.19754459
• Log P: 0.19754507
• 摩尔折射率: 102.214 cm^3
• 极化性: 35.975613 Å^3
• 极化表面积: 87.54 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: 1
• Log P: -0.49
• LOG S: -2.74
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 4