3-[2-(1H-imidazol-1-yl)propyl]-1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 454178
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(c2cc(NC(=O)NCC(n3cncc3)C)ccc2C)C(=O)CCC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)N1CCCC1=O)C)NCC(n1cncc1)C
• InChI: InChI=1S/C18H23N5O2/c1-13-5-6-15(10-16(13)23-8-3-4-17(23)24)21-18(25)20-11-14(2)22-9-7-19-12-22/h5-7,9-10,12,14H,3-4,8,11H2,1-2H3,(H2,20,21,25)
• InChIKey: PSPFETBEJAWCHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1H-imidazol-1-yl)propyl]-1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-[2-(imidazol-1-yl)propyl]-1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-[2-(1H-imidazol-1-yl)propyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.673852
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7382818
• LogD (pH = 7.4): 1.2028719
• Log P: 1.2667894
• 摩尔折射率: 96.7691 cm^3
• 极化性: 36.046463 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.81
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 5