N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 829629
• 分子式: C11H14N6O2
• 平均质量: 262.26786
• 单一同位素质量: 262.11782372
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NC(c1[nH]c(=O)[nH]n1)C
• Canonical SMILES: O=c1[nH]nc([nH]1)C(NC(=O)c1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C11H14N6O2/c1-5(9-13-11(19)17-16-9)12-10(18)8-6-3-2-4-7(6)14-15-8/h5H,2-4H2,1H3,(H,12,18)(H,14,15)(H2,13,16,17,19)
• InChIKey: MYNOQFQYDBEIDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.382416
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.2190803
• LogD (pH = 7.4): 0.17997618
• Log P: 0.21961054
• 摩尔折射率: 67.3616 cm^3
• 极化性: 24.479345 Å^3
• 极化表面积: 111.27 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: 4
• 质子供体: 4
• Log P: -1.72
• LOG S: -0.95
• 极化表面积: 119.32 Å^2
• 可自由旋转的化学键: 3