1-cyclohexyl-N-[3-(pyridin-3-yloxy)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 657776
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCCCOc1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NCCCOc1cccnc1
• InChI: InChI=1S/C17H23N5O2/c23-17(19-10-5-11-24-15-8-4-9-18-12-15)16-13-22(21-20-16)14-6-2-1-3-7-14/h4,8-9,12-14H,1-3,5-7,10-11H2,(H,19,23)
• InChIKey: JKPFYCHKGLSROE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[3-(pyridin-3-yloxy)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[3-(pyridin-3-yloxy)propyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-cyclohexyl-N-[3-(3-pyridinyloxy)propyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.724395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6961459
• LogD (pH = 7.4): 1.7650136
• Log P: 1.7660042
• 摩尔折射率: 101.1964 cm^3
• 极化性: 34.271103 Å^3
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.13
• LOG S: -4.69
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7