N-[4-(3-fluorophenyl)phenyl]-1-(1-methyl-1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 644988
• 分子式: C22H21FN4O2
• 平均质量: 392.4261432
• 单一同位素质量: 392.16485415
• SMILES: c1(C(=O)N2C(C(=O)Nc3ccc(c4cc(F)ccc4)cc3)CCC2)n(ncc1)C
• Canonical SMILES: O=C(C1CCCN1C(=O)c1ccnn1C)Nc1ccc(cc1)c1cccc(c1)F
• InChI: InChI=1S/C22H21FN4O2/c1-26-20(11-12-24-26)22(29)27-13-3-6-19(27)21(28)25-18-9-7-15(8-10-18)16-4-2-5-17(23)14-16/h2,4-5,7-12,14,19H,3,6,13H2,1H3,(H,25,28)
• InChIKey: QWHPFMILDBQOHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(3-fluorophenyl)phenyl]-1-(1-methyl-1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: N-[4-(3-fluorophenyl)phenyl]-1-(2-methylpyrazole-3-carbonyl)pyrrolidine-2-carboxamide
• 别名: N-(3'-fluoro-4-biphenylyl)-1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.279454
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9390512
• LogD (pH = 7.4): 2.939065
• Log P: 2.9390657
• 摩尔折射率: 120.7115 cm^3
• 极化性: 41.603134 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 3.18
• LOG S: -5.96
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4