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

• ChemBase编号: 603630
• 分子式: C14H13N5O
• 平均质量: 267.28592
• 单一同位素质量: 267.11201006
• SMILES: n1c(noc1C1CC1)c1ccc(c2nc(n[nH]2)C)cc1
• Canonical SMILES: Cc1n[nH]c(n1)c1ccc(cc1)c1noc(n1)C1CC1
• InChI: InChI=1S/C14H13N5O/c1-8-15-12(18-17-8)9-2-4-10(5-3-9)13-16-14(20-19-13)11-6-7-11/h2-5,11H,6-7H2,1H3,(H,15,17,18)
• InChIKey: RCGAENJRWPACPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.7232065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3044875
• LogD (pH = 7.4): 3.2852552
• Log P: 3.3048353
• 摩尔折射率: 96.5126 cm^3
• 极化性: 28.387829 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.07
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 3