3-{[3-cyclopropyl-1-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl}-4-methyl-1,2,5-oxadiazole

• ChemBase编号: 678614
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: c1(nc(nn1c1ccc(cc1)OC)C1CC1)Cc1nonc1C
• Canonical SMILES: COc1ccc(cc1)n1nc(nc1Cc1nonc1C)C1CC1
• InChI: InChI=1S/C16H17N5O2/c1-10-14(20-23-19-10)9-15-17-16(11-3-4-11)18-21(15)12-5-7-13(22-2)8-6-12/h5-8,11H,3-4,9H2,1-2H3
• InChIKey: JVRBIPUORKFTHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7042031
• LogD (pH = 7.4): 2.7042518
• Log P: 2.7042522
• 摩尔折射率: 85.8333 cm^3
• 极化性: 32.007168 Å^3
• 极化表面积: 78.86 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: 6
• 质子供体: 0
• Log P: 2.55
• LOG S: -3.65
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 5