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

• ChemBase编号: 735279
• 分子式: C15H25N5O
• 平均质量: 291.3919
• 单一同位素质量: 291.20591045
• SMILES: C(=O)(Nc1ncn(n1)CCC)N1C2CCCC1CCCC2
• Canonical SMILES: CCCn1cnc(n1)NC(=O)N1C2CCCCC1CCC2
• InChI: InChI=1S/C15H25N5O/c1-2-10-19-11-16-14(18-19)17-15(21)20-12-6-3-4-7-13(20)9-5-8-12/h11-13H,2-10H2,1H3,(H,17,18,21)
• InChIKey: BDGIJWQRJCTHPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.631426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8890543
• LogD (pH = 7.4): 2.8890305
• Log P: 2.8890545
• 摩尔折射率: 94.9126 cm^3
• 极化性: 31.014128 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.85
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 3