5-[(3-cyclopropyl-1H-1,2,4-triazol-1-yl)methyl]-3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazole

• ChemBase编号: 862405
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(nc(on1)Cn1nc(nc1)C1CC1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)Cn1cnc(n1)C1CC1
• InChI: InChI=1S/C20H23N5O/c1-14-4-8-16(9-5-14)20(10-2-3-11-20)19-22-17(26-24-19)12-25-13-21-18(23-25)15-6-7-15/h4-5,8-9,13,15H,2-3,6-7,10-12H2,1H3
• InChIKey: JCAAHTQCEQTKBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-cyclopropyl-1H-1,2,4-triazol-1-yl)methyl]-3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-[(3-cyclopropyl-1,2,4-triazol-1-yl)methyl]-3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazole
• 别名: 5-[(3-cyclopropyl-1H-1,2,4-triazol-1-yl)methyl]-3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.902521
• LogD (pH = 7.4): 4.9026427
• Log P: 4.902644
• 摩尔折射率: 122.072 cm^3
• 极化性: 37.19371 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.99
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5