5-methyl-N-[2-oxo-2-(piperazin-1-yl)ethyl]-2-phenyl-1H-imidazole-4-carboxamide

• ChemBase编号: 708687
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)NCC(=O)N1CCNCC1
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)NCC(=O)N1CCNCC1
• InChI: InChI=1S/C17H21N5O2/c1-12-15(21-16(20-12)13-5-3-2-4-6-13)17(24)19-11-14(23)22-9-7-18-8-10-22/h2-6,18H,7-11H2,1H3,(H,19,24)(H,20,21)
• InChIKey: YFOHIQHCNYNICR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-oxo-2-(piperazin-1-yl)ethyl]-2-phenyl-1H-imidazole-4-carboxamide
• IUPAC传统名: 5-methyl-N-[2-oxo-2-(piperazin-1-yl)ethyl]-2-phenyl-1H-imidazole-4-carboxamide
• 别名: 5-methyl-N-(2-oxo-2-piperazin-1-ylethyl)-2-phenyl-1H-imidazole-4-carboxamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.605165
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1593797
• LogD (pH = 7.4): -0.43974137
• Log P: 0.015310532
• 摩尔折射率: 101.3228 cm^3
• 极化性: 35.072063 Å^3
• 极化表面积: 90.12 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: 4
• 质子供体: 3
• Log P: 1.07
• LOG S: -2.5
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4