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

• ChemBase编号: 864486
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(c(c(nn1C)c1ccccc1)C)NC(=O)NCC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)Nc1n(C)nc(c1C)c1ccccc1
• InChI: InChI=1S/C18H23N5O2/c1-4-14-10-15(25-22-14)11-19-18(24)20-17-12(2)16(21-23(17)3)13-8-6-5-7-9-13/h5-9,15H,4,10-11H2,1-3H3,(H2,19,20,24)
• InChIKey: YCQVYYHRRAZOLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.866141
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1715086
• LogD (pH = 7.4): 3.1853948
• Log P: 3.185575
• 摩尔折射率: 107.4237 cm^3
• 极化性: 37.523228 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: 3.42
• LOG S: -4.61
• 极化表面积: 80.54 Å^2
• 可自由旋转的化学键: 5