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

• ChemBase编号: 372488
• 分子式: C14H13N5O
• 平均质量: 267.28592
• 单一同位素质量: 267.11201006
• SMILES: n1c(n[nH]c1c1cc(c2nc(on2)C)ccc1)C1CC1
• Canonical SMILES: Cc1onc(n1)c1cccc(c1)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C14H13N5O/c1-8-15-14(19-20-8)11-4-2-3-10(7-11)13-16-12(17-18-13)9-5-6-9/h2-4,7,9H,5-6H2,1H3,(H,16,17,18)
• InChIKey: NSVIUKDNQKUXPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.234686
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3039873
• LogD (pH = 7.4): 3.2473104
• Log P: 3.3048353
• 摩尔折射率: 96.5126 cm^3
• 极化性: 28.386639 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: 2.03
• LOG S: -2.88
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 3