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

• ChemBase编号: 863871
• 分子式: C19H23N5O
• 平均质量: 337.41882
• 单一同位素质量: 337.19026038
• SMILES: n1(nc(nc1C)C)Cc1nc(no1)C1(c2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)C1(CCCC1)c1noc(n1)Cn1nc(nc1C)C
• InChI: InChI=1S/C19H23N5O/c1-13-6-8-16(9-7-13)19(10-4-5-11-19)18-21-17(25-23-18)12-24-15(3)20-14(2)22-24/h6-9H,4-5,10-12H2,1-3H3
• InChIKey: YPXFUKGKSLLKRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(dimethyl-1H-1,2,4-triazol-1-yl)methyl]-3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-[(dimethyl-1,2,4-triazol-1-yl)methyl]-3-[1-(4-methylphenyl)cyclopentyl]-1,2,4-oxadiazole
• 别名: 5-[(3,5-dimethyl-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): 4.4245014
• LogD (pH = 7.4): 4.425303
• Log P: 4.4253135
• 摩尔折射率: 119.1135 cm^3
• 极化性: 36.00139 Å^3
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.15
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4