3-[3-(1H-imidazol-2-yl)propyl]-1-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 321047
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: N1(c2cc(NC(=O)NCCCc3ncc[nH]3)ccc2)C(=O)CCC1C
• Canonical SMILES: O=C(Nc1cccc(c1)N1C(C)CCC1=O)NCCCc1ncc[nH]1
• InChI: InChI=1S/C18H23N5O2/c1-13-7-8-17(24)23(13)15-5-2-4-14(12-15)22-18(25)21-9-3-6-16-19-10-11-20-16/h2,4-5,10-13H,3,6-9H2,1H3,(H,19,20)(H2,21,22,25)
• InChIKey: KUQHXTUGYQCZQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1H-imidazol-2-yl)propyl]-1-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-[3-(1H-imidazol-2-yl)propyl]-1-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-[3-(1H-imidazol-2-yl)propyl]-N'-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.8023815
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.24936388
• LogD (pH = 7.4): 0.99800205
• Log P: 1.0512847
• 摩尔折射率: 96.1362 cm^3
• 极化性: 36.122025 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: 1.05
• LOG S: -2.59
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6