N-[3-(cyclopentyloxy)propyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 851613
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1(cnnc1)c1ccc(C(=O)NCCCOC2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NCCCOC1CCCC1
• InChI: InChI=1S/C17H22N4O2/c22-17(18-10-3-11-23-16-4-1-2-5-16)14-6-8-15(9-7-14)21-12-19-20-13-21/h6-9,12-13,16H,1-5,10-11H2,(H,18,22)
• InChIKey: NOZCBVIUUVDFBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(cyclopentyloxy)propyl]-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-[3-(cyclopentyloxy)propyl]-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-[3-(cyclopentyloxy)propyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 15.441568
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2178249
• LogD (pH = 7.4): 1.2179594
• Log P: 1.2179611
• 摩尔折射率: 100.5198 cm^3
• 极化性: 34.062416 Å^3
• 极化表面积: 69.04 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: 4
• 质子供体: 1
• Log P: 1.69
• LOG S: -2.94
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7