N-[(1-benzyl-1H-imidazol-2-yl)methyl]-1-cyclopropyl-N-methyl-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 742945
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(C(=O)CC(C(=O)N(Cc2n(ccn2)Cc2ccccc2)C)C1)C1CC1
• Canonical SMILES: O=C(N(Cc1nccn1Cc1ccccc1)C)C1CC(=O)N(C1)C1CC1
• InChI: InChI=1S/C20H24N4O2/c1-22(20(26)16-11-19(25)24(13-16)17-7-8-17)14-18-21-9-10-23(18)12-15-5-3-2-4-6-15/h2-6,9-10,16-17H,7-8,11-14H2,1H3
• InChIKey: ZEPHWGOUQSJWHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-1-cyclopropyl-N-methyl-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[(1-benzylimidazol-2-yl)methyl]-1-cyclopropyl-N-methyl-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(1-benzyl-1H-imidazol-2-yl)methyl]-1-cyclopropyl-N-methyl-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.24409974
• LogD (pH = 7.4): 0.740814
• Log P: 0.75601155
• 摩尔折射率: 98.471 cm^3
• 极化性: 37.87558 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 0.47
• LOG S: -2.17
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6