(1R,5S)-N-(1-butyl-3-methyl-1H-pyrazol-5-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide

• ChemBase编号: 553336
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: c1(NC(=O)N2[C@@H]3C[C@H](C2)CCC3)n(nc(c1)C)CCCC
• Canonical SMILES: CCCCn1nc(cc1NC(=O)N1C[C@H]2C[C@@H]1CCC2)C
• InChI: InChI=1S/C16H26N4O/c1-3-4-8-20-15(9-12(2)18-20)17-16(21)19-11-13-6-5-7-14(19)10-13/h9,13-14H,3-8,10-11H2,1-2H3,(H,17,21)/t13-,14+/m1/s1
• InChIKey: XUZFHAZHIWMMBB-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S)-N-(1-butyl-3-methyl-1H-pyrazol-5-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide
• IUPAC传统名: (1R,5S)-N-(2-butyl-5-methylpyrazol-3-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide
• 别名: (1R*,5S*)-N-(1-butyl-3-methyl-1H-pyrazol-5-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.215177
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.542786
• LogD (pH = 7.4): 2.5433173
• Log P: 2.543325
• 摩尔折射率: 95.1661 cm^3
• 极化性: 31.796444 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.88
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4