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

• ChemBase编号: 769550
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C(Nc1cc(nn1C)c1ccccc1)NCCCN1CCCC1=O
• InChI: InChI=1S/C18H23N5O2/c1-22-16(13-15(21-22)14-7-3-2-4-8-14)20-18(25)19-10-6-12-23-11-5-9-17(23)24/h2-4,7-8,13H,5-6,9-12H2,1H3,(H2,19,20,25)
• InChIKey: KPPDBZLNTNTIHR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.275892
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1837474
• LogD (pH = 7.4): 1.1838136
• Log P: 1.183815
• 摩尔折射率: 107.4663 cm^3
• 极化性: 37.389343 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: 1.55
• LOG S: -3.01
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6