N-(1-{4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)-2,4-dimethylbenzamide

• ChemBase编号: 817813
• 分子式: C29H27FN4O2
• 平均质量: 482.5486832
• 单一同位素质量: 482.21180434
• SMILES: n1(ncc(c1)NC(=O)c1c(cc(cc1)C)C)c1ccc(C(=O)N2CC(c3ccc(cc3)F)CC2)cc1
• Canonical SMILES: Fc1ccc(cc1)C1CCN(C1)C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C29H27FN4O2/c1-19-3-12-27(20(2)15-19)28(35)32-25-16-31-34(18-25)26-10-6-22(7-11-26)29(36)33-14-13-23(17-33)21-4-8-24(30)9-5-21/h3-12,15-16,18,23H,13-14,17H2,1-2H3,(H,32,35)
• InChIKey: UKKUDXTXYRMKKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)-2,4-dimethylbenzamide
• IUPAC传统名: N-(1-{4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl}pyrazol-4-yl)-2,4-dimethylbenzamide
• 别名: N-[1-(4-{[3-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}phenyl)-1H-pyrazol-4-yl]-2,4-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 14.669166
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.5230517
• LogD (pH = 7.4): 5.5230603
• Log P: 5.5230603
• 摩尔折射率: 141.2314 cm^3
• 极化性: 52.255215 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.94
• LOG S: -9.09
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 5