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

• ChemBase编号: 759052
• 分子式: C12H19N5O2
• 平均质量: 265.31156
• 单一同位素质量: 265.15387487
• SMILES: c1(c(n(nc1)C)C)NC(=O)NCC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)Nc1cnn(c1C)C
• InChI: InChI=1S/C12H19N5O2/c1-4-9-5-10(19-16-9)6-13-12(18)15-11-7-14-17(3)8(11)2/h7,10H,4-6H2,1-3H3,(H2,13,15,18)
• InChIKey: ZBQYDWQHTTUZFM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.511404
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7439778
• LogD (pH = 7.4): 0.7492482
• Log P: 0.74934816
• 摩尔折射率: 83.5147 cm^3
• 极化性: 26.639158 Å^3
• 极化表面积: 80.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.28
• LOG S: -2.23
• 极化表面积: 80.54 Å^2
• 可自由旋转的化学键: 4