4-(2,4-dioxoimidazolidin-1-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide

• ChemBase编号: 849221
• 分子式: C17H17N5O3
• 平均质量: 339.34858
• 单一同位素质量: 339.13313943
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NC2Cc3c([nH]nc3)CC2)cc1
• Canonical SMILES: O=C1NC(=O)N(C1)c1ccc(cc1)C(=O)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C17H17N5O3/c23-15-9-22(17(25)20-15)13-4-1-10(2-5-13)16(24)19-12-3-6-14-11(7-12)8-18-21-14/h1-2,4-5,8,12H,3,6-7,9H2,(H,18,21)(H,19,24)(H,20,23,25)
• InChIKey: LVCXSPLYWUTXGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 9.064472
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.13113476
• LogD (pH = 7.4): 0.12216878
• Log P: 0.13136663
• 摩尔折射率: 90.3628 cm^3
• 极化性: 33.471268 Å^3
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.17
• LOG S: -3.13
• 极化表面积: 107.19 Å^2
• 可自由旋转的化学键: 3