N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-methyl-1H-imidazole-5-carboxamide

• ChemBase编号: 529616
• 分子式: C16H17ClN4O2
• 平均质量: 332.78478
• 单一同位素质量: 332.10400348
• SMILES: c1(C(=O)NC2CC(=O)N(Cc3c(Cl)cccc3)C2)c(nc[nH]1)C
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1Cl)NC(=O)c1[nH]cnc1C
• InChI: InChI=1S/C16H17ClN4O2/c1-10-15(19-9-18-10)16(23)20-12-6-14(22)21(8-12)7-11-4-2-3-5-13(11)17/h2-5,9,12H,6-8H2,1H3,(H,18,19)(H,20,23)
• InChIKey: HMWMFKZMFOAGDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-4-methyl-1H-imidazole-5-carboxamide
• IUPAC传统名: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-5-methyl-3H-imidazole-4-carboxamide
• 别名: N-[1-(2-chlorobenzyl)-5-oxopyrrolidin-3-yl]-4-methyl-1H-imidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.957408
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.41749
• LogD (pH = 7.4): 0.55045825
• Log P: 0.55262893
• 摩尔折射率: 86.9751 cm^3
• 极化性: 32.956078 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.4
• LOG S: -2.82
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4