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

• ChemBase编号: 78450
• 分子式: C25H26N4O2
• 平均质量: 414.49954
• 单一同位素质量: 414.20557609
• SMILES: N1(c2ccccc2)N(C(=C(C1)NC(=O)Nc1ccc(cc1)OCc1ccccc1)C)C
• Canonical SMILES: O=C(NC1=C(C)N(N(C1)c1ccccc1)C)Nc1ccc(cc1)OCc1ccccc1
• InChI: InChI=1S/C25H26N4O2/c1-19-24(17-29(28(19)2)22-11-7-4-8-12-22)27-25(30)26-21-13-15-23(16-14-21)31-18-20-9-5-3-6-10-20/h3-16H,17-18H2,1-2H3,(H2,26,27,30)
• InChIKey: BNQOFRIKEADFCS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08445641
• PubChem SID: 162043217
• PubChem CID: 26369740

理论计算性质

• Acid pKa: 12.838191
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.737978
• LogD (pH = 7.4): 3.7640054
• Log P: 3.764349
• 摩尔折射率: 136.0787 cm^3
• 极化性: 46.71969 Å^3
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true