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

• ChemBase编号: 739961
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c12c(nn(c1CCC(C2)N1CCCCCCC1)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)N1CCCCCCC1)C
• InChI: InChI=1S/C17H28N4O/c1-18-17(22)16-14-12-13(8-9-15(14)20(2)19-16)21-10-6-4-3-5-7-11-21/h13H,3-12H2,1-2H3,(H,18,22)
• InChIKey: RAIPSUSILHJXGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.193046
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2105198
• LogD (pH = 7.4): 0.16763768
• Log P: 2.1391518
• 摩尔折射率: 100.8185 cm^3
• 极化性: 33.750336 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.5
• LOG S: -3.6
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 2