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

• ChemBase编号: 762190
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1n(C2CC2)cnc1)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)NCc1cncn1C1CC1
• InChI: InChI=1S/C21H26N4O2/c1-14(2)15-3-5-17(6-4-15)24-12-16(9-20(24)26)21(27)23-11-19-10-22-13-25(19)18-7-8-18/h3-6,10,13-14,16,18H,7-9,11-12H2,1-2H3,(H,23,27)
• InChIKey: NOSZRPWOOHSFJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.055081
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0879761
• LogD (pH = 7.4): 1.5269396
• Log P: 1.5576646
• 摩尔折射率: 103.4806 cm^3
• 极化性: 39.623413 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: 1.03
• LOG S: -2.75
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 6