N-[(1-ethyl-1H-imidazol-5-yl)methyl]-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide

• ChemBase编号: 664167
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1n(cnc1)CC)c1ccc(cc1)C(C)C
• Canonical SMILES: CCn1cncc1CNC(=O)C1CC(=O)N(C1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C20H26N4O2/c1-4-23-13-21-10-18(23)11-22-20(26)16-9-19(25)24(12-16)17-7-5-15(6-8-17)14(2)3/h5-8,10,13-14,16H,4,9,11-12H2,1-3H3,(H,22,26)
• InChIKey: OKCZCDFTIMCUQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-5-oxo-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(3-ethylimidazol-4-yl)methyl]-1-(4-isopropylphenyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(1-ethyl-1H-imidazol-5-yl)methyl]-1-(4-isopropylphenyl)-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.088119
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9727827
• LogD (pH = 7.4): 1.4160917
• Log P: 1.448908
• 摩尔折射率: 101.018 cm^3
• 极化性: 38.509453 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 1.2
• LOG S: -2.81
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6