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

• ChemBase编号: 729846
• 分子式: C17H15FN4O2
• 平均质量: 326.3250032
• 单一同位素质量: 326.11790396
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1cc(no1)c1c(F)cccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)NCc1onc(c1)c1ccccc1F
• InChI: InChI=1S/C17H15FN4O2/c18-13-6-2-1-4-11(13)15-8-10(24-22-15)9-19-17(23)16-12-5-3-7-14(12)20-21-16/h1-2,4,6,8H,3,5,7,9H2,(H,19,23)(H,20,21)
• InChIKey: PAADZUPHWNBNRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.993857
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6941688
• LogD (pH = 7.4): 2.694172
• Log P: 2.6941729
• 摩尔折射率: 87.1739 cm^3
• 极化性: 32.68369 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: 1.61
• LOG S: -2.95
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 4