5-cyclopropyl-N-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 842107
• 分子式: C13H13N7O
• 平均质量: 283.28862
• 单一同位素质量: 283.11815807
• SMILES: n1c(n[nH]c1CNc1oc(nn1)C1CC1)c1ccncc1
• Canonical SMILES: n1ccc(cc1)c1n[nH]c(n1)CNc1nnc(o1)C1CC1
• InChI: InChI=1S/C13H13N7O/c1-2-9(1)12-19-20-13(21-12)15-7-10-16-11(18-17-10)8-3-5-14-6-4-8/h3-6,9H,1-2,7H2,(H,15,20)(H,16,17,18)
• InChIKey: BEVLQLNMPGCPIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7360735
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.73384875
• LogD (pH = 7.4): 0.57809025
• Log P: 0.7374604
• 摩尔折射率: 88.5459 cm^3
• 极化性: 28.081648 Å^3
• 极化表面积: 105.41 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: 2
• Log P: -0.06
• LOG S: -2.37
• 极化表面积: 105.41 Å^2
• 可自由旋转的化学键: 5