1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-(4-fluorophenyl)azetidine

• ChemBase编号: 750917
• 分子式: C16H16FN3O
• 平均质量: 285.3161432
• 单一同位素质量: 285.12774037
• SMILES: c1(C(=O)N2C(CC2)c2ccc(cc2)F)n[nH]c2c1CCC2
• Canonical SMILES: Fc1ccc(cc1)C1CCN1C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H16FN3O/c17-11-6-4-10(5-7-11)14-8-9-20(14)16(21)15-12-2-1-3-13(12)18-19-15/h4-7,14H,1-3,8-9H2,(H,18,19)
• InChIKey: VFBYQBIMNAKFPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-(4-fluorophenyl)azetidine
• IUPAC传统名: 1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}-2-(4-fluorophenyl)azetidine
• 别名: 3-{[2-(4-fluorophenyl)azetidin-1-yl]carbonyl}-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

理论计算性质

JChem

• Acid pKa: 13.905112
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5484247
• LogD (pH = 7.4): 2.5484285
• Log P: 2.5484288
• 摩尔折射率: 78.5535 cm^3
• 极化性: 28.696186 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.17
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2