1-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea

• ChemBase编号: 665703
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)Nc1c(c(n2cccc2)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1C)n1cccc1)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C18H24N4O3S/c1-15-16(7-6-8-17(15)21-10-2-3-11-21)20-18(23)19-9-14-26(24,25)22-12-4-5-13-22/h2-3,6-8,10-11H,4-5,9,12-14H2,1H3,(H2,19,20,23)
• InChIKey: NYQITVHVXHPMQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• IUPAC传统名: 1-[2-methyl-3-(pyrrol-1-yl)phenyl]-3-[2-(pyrrolidine-1-sulfonyl)ethyl]urea
• 别名: N-[2-methyl-3-(1H-pyrrol-1-yl)phenyl]-N'-[2-(pyrrolidin-1-ylsulfonyl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.600365
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8745911
• LogD (pH = 7.4): 1.8745909
• Log P: 1.8745911
• 摩尔折射率: 112.8441 cm^3
• 极化性: 39.8867 Å^3
• 极化表面积: 83.44 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: 2.79
• LOG S: -4.33
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 5