3-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]phenyl}urea

• ChemBase编号: 442790
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: n1c([nH]cc1C)C(NC(=O)Nc1ccc(CC(=O)N2CCCC2)cc1)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)Nc1ccc(cc1)CC(=O)N1CCCC1
• InChI: InChI=1S/C20H27N5O2/c1-3-17(19-21-13-14(2)22-19)24-20(27)23-16-8-6-15(7-9-16)12-18(26)25-10-4-5-11-25/h6-9,13,17H,3-5,10-12H2,1-2H3,(H,21,22)(H2,23,24,27)
• InChIKey: MHIUZISPRBJJKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]phenyl}urea
• IUPAC传统名: 3-[1-(4-methyl-1H-imidazol-2-yl)propyl]-1-{4-[2-oxo-2-(pyrrolidin-1-yl)ethyl]phenyl}urea
• 别名: N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-N'-[4-(2-oxo-2-pyrrolidin-1-ylethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.360613
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1071717
• LogD (pH = 7.4): 1.6705068
• Log P: 1.6868683
• 摩尔折射率: 105.4624 cm^3
• 极化性: 39.731747 Å^3
• 极化表面积: 90.12 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: 3
• Log P: 1.66
• LOG S: -3.31
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6