1-[(2,3-difluorophenyl)methyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 631682
• 分子式: C22H22F2N4O
• 平均质量: 396.4330864
• 单一同位素质量: 396.17616778
• SMILES: n1(c(ncc1)C)c1ccc(NC(=O)C2N(Cc3c(c(F)ccc3)F)CCC2)cc1
• Canonical SMILES: O=C(C1CCCN1Cc1cccc(c1F)F)Nc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C22H22F2N4O/c1-15-25-11-13-28(15)18-9-7-17(8-10-18)26-22(29)20-6-3-12-27(20)14-16-4-2-5-19(23)21(16)24/h2,4-5,7-11,13,20H,3,6,12,14H2,1H3,(H,26,29)
• InChIKey: GLGDWKIXYAZIFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-N-[4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-(2,3-difluorobenzyl)-N-[4-(2-methyl-1H-imidazol-1-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 14.551133
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.85196
• LogD (pH = 7.4): 3.4530327
• Log P: 3.6163146
• 摩尔折射率: 119.0708 cm^3
• 极化性: 41.126247 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.06
• LOG S: -4.92
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5