N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-10-azabicyclo[4.3.1]decane-10-carboxamide

• ChemBase编号: 411517
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: c1(nc(n(n1)C)CC)NC(=O)N1C2CCCC1CCCC2
• Canonical SMILES: CCc1nc(nn1C)NC(=O)N1C2CCCCC1CCC2
• InChI: InChI=1S/C15H25N5O/c1-3-13-16-14(18-19(13)2)17-15(21)20-11-7-4-5-8-12(20)10-6-9-11/h11-12H,3-10H2,1-2H3,(H,17,18,21)
• InChIKey: HCXFTGDJELOZQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-10-azabicyclo[4.3.1]decane-10-carboxamide
• IUPAC传统名: N-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)-10-azabicyclo[4.3.1]decane-10-carboxamide
• 别名: N-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)-10-azabicyclo[4.3.1]decane-10-carboxamide

理论计算性质

JChem

• Acid pKa: 11.638165
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8333242
• LogD (pH = 7.4): 2.833301
• Log P: 2.833325
• 摩尔折射率: 94.7076 cm^3
• 极化性: 30.936703 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.7
• LOG S: -3.63
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 2