N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 788512
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)NCc1n[nH]c2c1CCC2
• Canonical SMILES: O=C(c1coc2c1C(=O)CCC2)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H17N3O3/c20-13-5-2-6-14-15(13)10(8-22-14)16(21)17-7-12-9-3-1-4-11(9)18-19-12/h8H,1-7H2,(H,17,21)(H,18,19)
• InChIKey: OGTLFJRMUBQLJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: 4-oxo-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.25122
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1415759
• LogD (pH = 7.4): 1.1416864
• Log P: 1.1416885
• 摩尔折射率: 81.5372 cm^3
• 极化性: 29.670616 Å^3
• 极化表面积: 87.99 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: 2
• Log P: 1.38
• LOG S: -2.56
• 极化表面积: 87.99 Å^2
• 可自由旋转的化学键: 3