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

• ChemBase编号: 638025
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: c1(nc(on1)CN(Cc1c2c(n[nH]1)CCC2)C)c1occc1
• Canonical SMILES: CN(Cc1[nH]nc2c1CCC2)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C15H17N5O2/c1-20(8-12-10-4-2-5-11(10)17-18-12)9-14-16-15(19-22-14)13-6-3-7-21-13/h3,6-7H,2,4-5,8-9H2,1H3,(H,17,18)
• InChIKey: DVQBSZJMRGYONM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• IUPAC传统名: {2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}({[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methyl})methylamine
• 别名: 1-[3-(2-furyl)-1,2,4-oxadiazol-5-yl]-N-methyl-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 15.671315
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5094007
• LogD (pH = 7.4): 2.075502
• Log P: 2.0906177
• 摩尔折射率: 92.9807 cm^3
• 极化性: 30.713453 Å^3
• 极化表面积: 83.98 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: 1
• Log P: 1.23
• LOG S: -1.42
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 5