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

• ChemBase编号: 487966
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: C(=O)(Nc1ncn(n1)CC)N1C2CCCC1CCCC2
• Canonical SMILES: CCn1cnc(n1)NC(=O)N1C2CCCCC1CCC2
• InChI: InChI=1S/C14H23N5O/c1-2-18-10-15-13(17-18)16-14(20)19-11-6-3-4-7-12(19)9-5-8-11/h10-12H,2-9H2,1H3,(H,16,17,20)
• InChIKey: ISAKSAUUPQRXKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.631461
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3665318
• LogD (pH = 7.4): 2.366508
• Log P: 2.3665323
• 摩尔折射率: 90.3886 cm^3
• 极化性: 29.178915 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: 2.43
• LOG S: -3.3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 2