3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-methyl-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

• ChemBase编号: 377121
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: N1(C(=O)OCC1)c1cc(NC(=O)N(Cc2cc(n[nH]2)C(C)(C)C)C)ccc1
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)C(C)(C)C)C)Nc1cccc(c1)N1CCOC1=O
• InChI: InChI=1S/C19H25N5O3/c1-19(2,3)16-11-14(21-22-16)12-23(4)17(25)20-13-6-5-7-15(10-13)24-8-9-27-18(24)26/h5-7,10-11H,8-9,12H2,1-4H3,(H,20,25)(H,21,22)
• InChIKey: WUBOOAAWYWOABA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-methyl-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• IUPAC传统名: 3-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-3-methyl-1-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methyl-N'-[3-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.079978
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.753308
• LogD (pH = 7.4): 2.7538624
• Log P: 2.7538702
• 摩尔折射率: 103.496 cm^3
• 极化性: 38.583447 Å^3
• 极化表面积: 90.56 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: 2
• Log P: 2.51
• LOG S: -4.05
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 5