N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 758922
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(C(=O)N(C(C(C)C)C)Cc2occc2)n[nH]c2c1CCC2
• Canonical SMILES: CC(C(N(C(=O)c1n[nH]c2c1CCC2)Cc1ccco1)C)C
• InChI: InChI=1S/C17H23N3O2/c1-11(2)12(3)20(10-13-6-5-9-22-13)17(21)16-14-7-4-8-15(14)18-19-16/h5-6,9,11-12H,4,7-8,10H2,1-3H3,(H,18,19)
• InChIKey: POJXVEKUCMSCPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N-(3-methylbutan-2-yl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-(1,2-dimethylpropyl)-N-(2-furylmethyl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.8963375
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1786458
• LogD (pH = 7.4): 3.1786494
• Log P: 3.1786497
• 摩尔折射率: 86.3244 cm^3
• 极化性: 32.134323 Å^3
• 极化表面积: 62.13 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: 3
• 质子供体: 1
• Log P: 3.03
• LOG S: -3.98
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 5