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

• ChemBase编号: 369684
• 分子式: C21H36N4O
• 平均质量: 360.53674
• 单一同位素质量: 360.28891179
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)N1CCCCCCC1)C(=O)N(C)C
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)N1CCCCCCC1)C(=O)N(C)C)C
• InChI: InChI=1S/C21H36N4O/c1-16(2)15-25-19-11-10-17(24-12-8-6-5-7-9-13-24)14-18(19)20(22-25)21(26)23(3)4/h16-17H,5-15H2,1-4H3
• InChIKey: FXYFYWMGGREXLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(azocan-1-yl)-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(azocan-1-yl)-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(1-azocanyl)-1-isobutyl-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Log P: 3.6071312
• 摩尔折射率: 119.4594 cm^3
• 极化性: 41.11478 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.25837943
• LogD (pH = 7.4): 1.6386064

Provided by Chembridge

• Log P: 3.05
• LOG S: -4.02
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0