4-(2,4-dioxoimidazolidin-1-yl)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]benzamide

• ChemBase编号: 578931
• 分子式: C17H19N5O4
• 平均质量: 357.36386
• 单一同位素质量: 357.14370411
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NC(c2n(ncc2)C)COC)cc1
• Canonical SMILES: COCC(c1ccnn1C)NC(=O)c1ccc(cc1)N1CC(=O)NC1=O
• InChI: InChI=1S/C17H19N5O4/c1-21-14(7-8-18-21)13(10-26-2)19-16(24)11-3-5-12(6-4-11)22-9-15(23)20-17(22)25/h3-8,13H,9-10H2,1-2H3,(H,19,24)(H,20,23,25)
• InChIKey: HUYZRVVSHJXQMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.064464
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.40936154
• LogD (pH = 7.4): -0.41834152
• Log P: -0.40914375
• 摩尔折射率: 103.8027 cm^3
• 极化性: 34.842617 Å^3
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.59
• LOG S: -2.61
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 6