N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 446522
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCCc1nc(on1)C1CCCC1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C18H20N6O2/c25-17(15-12-24(23-21-15)14-8-2-1-3-9-14)19-11-10-16-20-18(26-22-16)13-6-4-5-7-13/h1-3,8-9,12-13H,4-7,10-11H2,(H,19,25)
• InChIKey: ZEAQBNDPBQZILP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(5-cyclopentyl-1,2,4-oxadiazol-3-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.632647
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8356352
• LogD (pH = 7.4): 2.8356123
• Log P: 2.8356357
• 摩尔折射率: 96.8605 cm^3
• 极化性: 36.18636 Å^3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.31
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6