N-(2-oxoazepan-3-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 601285
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NC1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCCC1NC(=O)c1n[nH]c2c1CCCC2
• InChI: InChI=1S/C14H20N4O2/c19-13-11(7-3-4-8-15-13)16-14(20)12-9-5-1-2-6-10(9)17-18-12/h11H,1-8H2,(H,15,19)(H,16,20)(H,17,18)
• InChIKey: UYQXJGLAKYWPHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-oxoazepan-3-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-(2-oxoazepan-3-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• 别名: N-(2-oxoazepan-3-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.960162
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.91097945
• LogD (pH = 7.4): 0.9109823
• Log P: 0.91098356
• 摩尔折射率: 75.553 cm^3
• 极化性: 28.04174 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: -0.86
• LOG S: -1.79
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 2