4-(5-{2-[3-cyclopropyl-1-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine

• ChemBase编号: 830691
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: n1n(c(nc1C1CC1)CCc1nc(no1)c1ccncc1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)n1nc(nc1CCc1onc(n1)c1ccncc1)C1CC1
• InChI: InChI=1S/C21H20N6O/c1-14-2-6-17(7-3-14)27-18(23-20(25-27)15-4-5-15)8-9-19-24-21(26-28-19)16-10-12-22-13-11-16/h2-3,6-7,10-13,15H,4-5,8-9H2,1H3
• InChIKey: KFWQPSXCNXCXCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{2-[3-cyclopropyl-1-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine
• IUPAC传统名: 4-(5-{2-[5-cyclopropyl-2-(4-methylphenyl)-1,2,4-triazol-3-yl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine
• 别名: 4-(5-{2-[3-cyclopropyl-1-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,4-oxadiazol-3-yl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.369226
• LogD (pH = 7.4): 4.369969
• Log P: 4.3699784
• 摩尔折射率: 117.7179 cm^3
• 极化性: 40.609962 Å^3
• 极化表面积: 82.52 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: 0
• Log P: 2.94
• LOG S: -4.43
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 6