4-{[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]amino}-1-phenylpyrrolidin-2-one

• ChemBase编号: 442120
• 分子式: C18H23ClN4O
• 平均质量: 346.85442
• 单一同位素质量: 346.15603906
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CNC1CC(=O)N(C1)c1ccccc1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CNC1CC(=O)N(C1)c1ccccc1
• InChI: InChI=1S/C18H23ClN4O/c1-2-3-9-16-21-15(18(19)22-16)11-20-13-10-17(24)23(12-13)14-7-5-4-6-8-14/h4-8,13,20H,2-3,9-12H2,1H3,(H,21,22)
• InChIKey: DANHEZAZPYBBLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]amino}-1-phenylpyrrolidin-2-one
• IUPAC传统名: 4-{[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]amino}-1-phenylpyrrolidin-2-one
• 别名: 4-{[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]amino}-1-phenyl-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 10.320778
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1450509
• LogD (pH = 7.4): 2.3362343
• Log P: 2.427996
• 摩尔折射率: 94.6925 cm^3
• 极化性: 37.12695 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.31
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7