N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase编号: 771317
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1nc(oc1)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C17H16N4O2/c22-16(15-13-7-4-8-14(13)20-21-15)18-9-12-10-23-17(19-12)11-5-2-1-3-6-11/h1-3,5-6,10H,4,7-9H2,(H,18,22)(H,20,21)
• InChIKey: OXTWGCFVUAEHRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.002375
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2819772
• LogD (pH = 7.4): 2.2819812
• Log P: 2.2819824
• 摩尔折射率: 96.1626 cm^3
• 极化性: 32.31501 Å^3
• 极化表面积: 83.81 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: 1.78
• LOG S: -2.97
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4