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

• ChemBase编号: 589608
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(n(nc(c1)C(C)C)c1ccccc1)NC(=O)N(Cc1noc(c1)C)C
• Canonical SMILES: O=C(N(Cc1noc(c1)C)C)Nc1cc(nn1c1ccccc1)C(C)C
• InChI: InChI=1S/C19H23N5O2/c1-13(2)17-11-18(24(21-17)16-8-6-5-7-9-16)20-19(25)23(4)12-15-10-14(3)26-22-15/h5-11,13H,12H2,1-4H3,(H,20,25)
• InChIKey: KAOMNFGFXSMKCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.904348
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2446742
• LogD (pH = 7.4): 3.2448132
• Log P: 3.2448163
• 摩尔折射率: 101.4811 cm^3
• 极化性: 38.047253 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: 2.96
• LOG S: -4.3
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5