1-[(4-fluorophenyl)methyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 594502
• 分子式: C22H23FN4O
• 平均质量: 378.4426232
• 单一同位素质量: 378.1855896
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)C2N(Cc3ccc(F)cc3)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN1Cc1ccc(cc1)F)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C22H23FN4O/c1-16-24-12-14-27(16)20-10-8-19(9-11-20)25-22(28)21-3-2-13-26(21)15-17-4-6-18(23)7-5-17/h4-12,14,21H,2-3,13,15H2,1H3,(H,25,28)
• InChIKey: XITONEYSMOPNTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-N-[4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(4-fluorobenzyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• LogD (pH = 5.5): 0.93552864
• LogD (pH = 7.4): 3.1696708
• Log P: 3.4736128
• 摩尔折射率: 118.8544 cm^3
• 极化性: 41.459427 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.551134
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 3.98
• LOG S: -4.7
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1