2-(5-{2H,4H,5H,6H-cyclopenta[c]pyrazol-2-ylmethyl}-1,2,4-oxadiazol-3-yl)pyrazine

• ChemBase编号: 330507
• 分子式: C13H12N6O
• 平均质量: 268.27398
• 单一同位素质量: 268.10725903
• SMILES: c1(nc(Cn2nc3c(c2)CCC3)on1)c1nccnc1
• Canonical SMILES: c1ncc(nc1)c1noc(n1)Cn1nc2c(c1)CCC2
• InChI: InChI=1S/C13H12N6O/c1-2-9-7-19(17-10(9)3-1)8-12-16-13(18-20-12)11-6-14-4-5-15-11/h4-7H,1-3,8H2
• InChIKey: PTHZNZWDUPQXDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{2H,4H,5H,6H-cyclopenta[c]pyrazol-2-ylmethyl}-1,2,4-oxadiazol-3-yl)pyrazine
• IUPAC传统名: 2-(5-{4H,5H,6H-cyclopenta[c]pyrazol-2-ylmethyl}-1,2,4-oxadiazol-3-yl)pyrazine
• 别名: 2-{[3-(2-pyrazinyl)-1,2,4-oxadiazol-5-yl]methyl}-2,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1819836
• LogD (pH = 7.4): 1.1825714
• Log P: 1.1825789
• 摩尔折射率: 92.6998 cm^3
• 极化性: 26.781576 Å^3
• 极化表面积: 82.52 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: 6
• 质子供体: 0
• Log P: 1.41
• LOG S: -2.36
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 3