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

• ChemBase编号: 436985
• 分子式: C17H20N6O4
• 平均质量: 372.3785
• 单一同位素质量: 372.15460315
• SMILES: N1(C(=O)NCC1=O)CC(=O)Nc1c2c(n(n1)C)cccc2N1CCOCC1
• Canonical SMILES: O=C(Nc1nn(c2c1c(ccc2)N1CCOCC1)C)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H20N6O4/c1-21-11-3-2-4-12(22-5-7-27-8-6-22)15(11)16(20-21)19-13(24)10-23-14(25)9-18-17(23)26/h2-4H,5-10H2,1H3,(H,18,26)(H,19,20,24)
• InChIKey: YSRFSDLVTAKGPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.998186
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.38353398
• LogD (pH = 7.4): -0.38362592
• Log P: -0.38352033
• 摩尔折射率: 109.3524 cm^3
• 极化性: 37.03715 Å^3
• 极化表面积: 108.8 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: -0.76
• LOG S: -2.58
• 极化表面积: 108.8 Å^2
• 可自由旋转的化学键: 4