N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 667696
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: c1(n[nH]c2c1CCC2)C(=O)Nc1cc2c(oc(=O)cc2C)cc1C
• Canonical SMILES: O=c1cc(C)c2c(o1)cc(c(c2)NC(=O)c1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C18H17N3O3/c1-9-7-16(22)24-15-6-10(2)14(8-12(9)15)19-18(23)17-11-4-3-5-13(11)20-21-17/h6-8H,3-5H2,1-2H3,(H,19,23)(H,20,21)
• InChIKey: ZRBFCBHYCFTJMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-(4,7-dimethyl-2-oxochromen-6-yl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-(4,7-dimethyl-2-oxo-2H-chromen-6-yl)-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.062099
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1498718
• LogD (pH = 7.4): 3.1498647
• Log P: 3.149874
• 摩尔折射率: 92.6334 cm^3
• 极化性: 33.390594 Å^3
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.01
• LOG S: -3.28
• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 2