N-[1-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide

• ChemBase编号: 816407
• 分子式: C27H31FN4O3
• 平均质量: 478.5584432
• 单一同位素质量: 478.23801909
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(C(N(C(=O)c2c(occ2)C)C)Cc2c(F)cccc2)CC1
• Canonical SMILES: Fc1ccccc1CC(N(C(=O)c1ccoc1C)C)C1CCN(CC1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C27H31FN4O3/c1-17-20(12-15-35-17)26(33)31(2)24(16-19-6-3-4-8-22(19)28)18-10-13-32(14-11-18)27(34)25-21-7-5-9-23(21)29-30-25/h3-4,6,8,12,15,18,24H,5,7,9-11,13-14,16H2,1-2H3,(H,29,30)
• InChIKey: XGFJWVVJYSTIBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide
• IUPAC传统名: N-[1-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-2-(2-fluorophenyl)ethyl]-N,2-dimethylfuran-3-carboxamide
• 别名: N-{2-(2-fluorophenyl)-1-[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-4-piperidinyl]ethyl}-N,2-dimethyl-3-furamide

理论计算性质

JChem

• Acid pKa: 13.948037
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8569336
• LogD (pH = 7.4): 3.8569374
• Log P: 3.8569376
• 摩尔折射率: 133.286 cm^3
• 极化性: 48.98524 Å^3
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -6.05
• 极化表面积: 82.44 Å^2
• 可自由旋转的化学键: 6