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

• ChemBase编号: 583725
• 分子式: C13H13N3O3
• 平均质量: 259.26062
• 单一同位素质量: 259.09569129
• SMILES: n1[nH]c2c(c1CNC(=O)C(=O)c1occc1)CCC2
• Canonical SMILES: O=C(C(=O)c1ccco1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C13H13N3O3/c17-12(11-5-2-6-19-11)13(18)14-7-10-8-3-1-4-9(8)15-16-10/h2,5-6H,1,3-4,7H2,(H,14,18)(H,15,16)
• InChIKey: PDSHZZNQKHBRGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.1705265
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8492625
• LogD (pH = 7.4): 0.8493091
• Log P: 0.8493758
• 摩尔折射率: 68.056 cm^3
• 极化性: 25.101942 Å^3
• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.43
• LOG S: -1.46
• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 4