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

• ChemBase编号: 405437
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: C(=O)(N(CC1CN(C(=O)C1)CC)C)Nc1cc(c2[nH]ncc2)ccc1
• Canonical SMILES: CCN1CC(CC1=O)CN(C(=O)Nc1cccc(c1)c1ccn[nH]1)C
• InChI: InChI=1S/C18H23N5O2/c1-3-23-12-13(9-17(23)24)11-22(2)18(25)20-15-6-4-5-14(10-15)16-7-8-19-21-16/h4-8,10,13H,3,9,11-12H2,1-2H3,(H,19,21)(H,20,25)
• InChIKey: YFRLQRPIPRKKQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.916177
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6853189
• LogD (pH = 7.4): 0.6854611
• Log P: 0.685476
• 摩尔折射率: 98.0356 cm^3
• 极化性: 37.45899 Å^3
• 极化表面积: 81.33 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: 0.92
• LOG S: -2.48
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5