1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}urea

• ChemBase编号: 436896
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: n1(nc(cc1C)C)c1ccc(NC(=O)NCc2cc(no2)CC(C)C)cc1
• Canonical SMILES: CC(Cc1noc(c1)CNC(=O)Nc1ccc(cc1)n1nc(cc1C)C)C
• InChI: InChI=1S/C20H25N5O2/c1-13(2)9-17-11-19(27-24-17)12-21-20(26)22-16-5-7-18(8-6-16)25-15(4)10-14(3)23-25/h5-8,10-11,13H,9,12H2,1-4H3,(H2,21,22,26)
• InChIKey: ZJALGXXJARBTAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-3-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}urea
• IUPAC传统名: 1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-3-{[3-(2-methylpropyl)-1,2-oxazol-5-yl]methyl}urea
• 别名: N-[4-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-N'-[(3-isobutylisoxazol-5-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 14.714526
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.089033
• LogD (pH = 7.4): 3.0903335
• Log P: 3.0903502
• 摩尔折射率: 106.8974 cm^3
• 极化性: 39.803406 Å^3
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.43
• LOG S: -4.81
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 6