3-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-[3-(1H-pyrazol-1-yl)phenyl]urea

• ChemBase编号: 664618
• 分子式: C16H19N5O2
• 平均质量: 313.35436
• 单一同位素质量: 313.15387487
• SMILES: n1(nccc1)c1cc(NC(=O)NCC2ON=C(C2)CC)ccc1
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C16H19N5O2/c1-2-12-10-15(23-20-12)11-17-16(22)19-13-5-3-6-14(9-13)21-8-4-7-18-21/h3-9,15H,2,10-11H2,1H3,(H2,17,19,22)
• InChIKey: JBZAVMQXJQAYRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-[3-(1H-pyrazol-1-yl)phenyl]urea
• IUPAC传统名: 3-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1-[3-(pyrazol-1-yl)phenyl]urea
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-N'-[3-(1H-pyrazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.319825
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1970706
• LogD (pH = 7.4): 2.2076087
• Log P: 2.2077453
• 摩尔折射率: 87.8233 cm^3
• 极化性: 33.323925 Å^3
• 极化表面积: 80.54 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: 2.33
• LOG S: -3.48
• 极化表面积: 80.54 Å^2
• 可自由旋转的化学键: 5