2-(2,5-dioxoimidazolidin-1-yl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide

• ChemBase编号: 644827
• 分子式: C17H18N6O3
• 平均质量: 354.36322
• 单一同位素质量: 354.14403847
• SMILES: N1(C(=O)NCC1=O)CC(=O)NC1c2c(n(nc2)c2ncccc2)CCC1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccccn1)CN1C(=O)CNC1=O
• InChI: InChI=1S/C17H18N6O3/c24-15(10-22-16(25)9-19-17(22)26)21-12-4-3-5-13-11(12)8-20-23(13)14-6-1-2-7-18-14/h1-2,6-8,12H,3-5,9-10H2,(H,19,26)(H,21,24)
• InChIKey: IKYQWYQMNGIDTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-[1-(pyridin-2-yl)-4,5,6,7-tetrahydroindazol-4-yl]acetamide
• 别名: 2-(2,5-dioxoimidazolidin-1-yl)-N-(1-pyridin-2-yl-4,5,6,7-tetrahydro-1H-indazol-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.862427
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.39198068
• LogD (pH = 7.4): -0.39188057
• Log P: -0.39186436
• 摩尔折射率: 92.0905 cm^3
• 极化性: 34.597664 Å^3
• 极化表面积: 109.22 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: 0.66
• LOG S: -2.35
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 4