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

• ChemBase编号: 560368
• 分子式: C17H18FN3O
• 平均质量: 299.3427232
• 单一同位素质量: 299.14339043
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(c2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccccc1C1CCN(C1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H18FN3O/c18-14-6-2-1-4-12(14)11-8-9-21(10-11)17(22)16-13-5-3-7-15(13)19-20-16/h1-2,4,6,11H,3,5,7-10H2,(H,19,20)
• InChIKey: CXYDBZNNVGVTLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.945331
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.780324
• LogD (pH = 7.4): 2.7803278
• Log P: 2.780328
• 摩尔折射率: 83.4819 cm^3
• 极化性: 30.531008 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: 1.54
• LOG S: -2.7
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2