3-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 740201
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: N1(c2cc(NC(=O)NCCSc3n(ccn3)C)ccc2)C(=O)CCC1C
• Canonical SMILES: O=C(Nc1cccc(c1)N1C(C)CCC1=O)NCCSc1nccn1C
• InChI: InChI=1S/C18H23N5O2S/c1-13-6-7-16(24)23(13)15-5-3-4-14(12-15)21-17(25)19-9-11-26-18-20-8-10-22(18)2/h3-5,8,10,12-13H,6-7,9,11H2,1-2H3,(H2,19,21,25)
• InChIKey: FPPAGJRCCULUME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 1-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}urea
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-N'-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.279715
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.628511
• LogD (pH = 7.4): 1.8032628
• Log P: 1.8061497
• 摩尔折射率: 104.1633 cm^3
• 极化性: 39.11365 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 2.28
• LOG S: -3.87
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6