N-(2-oxooxolan-3-yl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 324822
• 分子式: C12H15N3O3
• 平均质量: 249.2658
• 单一同位素质量: 249.11134136
• SMILES: c1([nH]nc2c1CCCC2)C(=O)NC1C(=O)OCC1
• Canonical SMILES: O=C1OCCC1NC(=O)c1[nH]nc2c1CCCC2
• InChI: InChI=1S/C12H15N3O3/c16-11(13-9-5-6-18-12(9)17)10-7-3-1-2-4-8(7)14-15-10/h9H,1-6H2,(H,13,16)(H,14,15)
• InChIKey: PNDWGHBVJRGVGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxooxolan-3-yl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-(2-oxooxolan-3-yl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-(2-oxotetrahydro-3-furanyl)-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.388683
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.32208166
• LogD (pH = 7.4): 0.3221411
• Log P: 0.3221859
• 摩尔折射率: 64.1518 cm^3
• 极化性: 23.963533 Å^3
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.87
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 2