1-methyl-3-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}urea

• ChemBase编号: 539570
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)N(Cc1cc(no1)C(C)C)C
• Canonical SMILES: O=C(N(Cc1onc(c1)C(C)C)C)Nc1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C19H23N5O2/c1-13(2)16-10-15(26-22-16)12-23(3)19(25)20-18-11-17(21-24(18)4)14-8-6-5-7-9-14/h5-11,13H,12H2,1-4H3,(H,20,25)
• InChIKey: GVGJVOATQWRQCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(1-methyl-3-phenyl-1H-pyrazol-5-yl)-1-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}urea
• IUPAC传统名: 1-[(3-isopropyl-1,2-oxazol-5-yl)methyl]-1-methyl-3-(2-methyl-5-phenylpyrazol-3-yl)urea
• 别名: N-[(3-isopropylisoxazol-5-yl)methyl]-N-methyl-N'-(1-methyl-3-phenyl-1H-pyrazol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.1658
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.258832
• LogD (pH = 7.4): 3.2589
• Log P: 3.2589014
• 摩尔折射率: 112.037 cm^3
• 极化性: 38.71896 Å^3
• 极化表面积: 76.19 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: 2.46
• LOG S: -3.88
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5