3-cyclopropyl-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

• ChemBase编号: 700008
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: C(=O)(N(C1CC1)Cc1cn(nc1)C)Nc1cc(N2C(=O)OCC2)ccc1
• Canonical SMILES: O=C(N(C1CC1)Cc1cnn(c1)C)Nc1cccc(c1)N1CCOC1=O
• InChI: InChI=1S/C18H21N5O3/c1-21-11-13(10-19-21)12-23(15-5-6-15)17(24)20-14-3-2-4-16(9-14)22-7-8-26-18(22)25/h2-4,9-11,15H,5-8,12H2,1H3,(H,20,24)
• InChIKey: ABNQBHHYDLZEID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• IUPAC传统名: 3-cyclopropyl-3-[(1-methylpyrazol-4-yl)methyl]-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• 别名: N-cyclopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N'-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.063509
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4921229
• LogD (pH = 7.4): 1.4922012
• Log P: 1.4922031
• 摩尔折射率: 107.7518 cm^3
• 极化性: 36.0318 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.68
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5