3-ethyl-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-[2-(1H-pyrazol-1-yl)ethyl]urea

• ChemBase编号: 588767
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: N1(C(=O)CCC1C)c1ccc(NC(=O)N(CCn2nccc2)CC)cc1
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)N1C(C)CCC1=O)CCn1cccn1
• InChI: InChI=1S/C19H25N5O2/c1-3-22(13-14-23-12-4-11-20-23)19(26)21-16-6-8-17(9-7-16)24-15(2)5-10-18(24)25/h4,6-9,11-12,15H,3,5,10,13-14H2,1-2H3,(H,21,26)
• InChIKey: HLCJUEXGTRCIDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-[2-(1H-pyrazol-1-yl)ethyl]urea
• IUPAC传统名: 3-ethyl-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-[2-(pyrazol-1-yl)ethyl]urea
• 别名: N-ethyl-N'-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-N-[2-(1H-pyrazol-1-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 13.537319
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6563735
• LogD (pH = 7.4): 1.6565042
• Log P: 1.6565061
• 摩尔折射率: 112.4251 cm^3
• 极化性: 37.953323 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 1.47
• LOG S: -3.05
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6