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

• ChemBase编号: 536069
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(nnn(c1)CC1CCCCC1)C(=O)NCCOc1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCCC1)NCCOc1cccnc1
• InChI: InChI=1S/C17H23N5O2/c23-17(19-9-10-24-15-7-4-8-18-11-15)16-13-22(21-20-16)12-14-5-2-1-3-6-14/h4,7-8,11,13-14H,1-3,5-6,9-10,12H2,(H,19,23)
• InChIKey: KZODMCLSRXEIFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.70194
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9517745
• LogD (pH = 7.4): 2.0200744
• Log P: 2.0210571
• 摩尔折射率: 101.0618 cm^3
• 极化性: 34.271175 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: 2.37
• LOG S: -4.22
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7