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

• ChemBase编号: 521127
• 分子式: C18H16FN3O2
• 平均质量: 325.3369432
• 单一同位素质量: 325.12265499
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1oc(cc1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1ccc(o1)CNC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H16FN3O2/c19-12-6-4-11(5-7-12)16-9-8-13(24-16)10-20-18(23)17-14-2-1-3-15(14)21-22-17/h4-9H,1-3,10H2,(H,20,23)(H,21,22)
• InChIKey: OSQCNFKKCYVMPX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.004415
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.0040197
• LogD (pH = 7.4): 3.0040228
• Log P: 3.0040238
• 摩尔折射率: 88.4948 cm^3
• 极化性: 33.530293 Å^3
• 极化表面积: 70.92 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: 3
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.83
• 极化表面积: 70.92 Å^2
• 可自由旋转的化学键: 4