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

• ChemBase编号: 349643
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: n1(nc(cc1C)C)Cc1ccc(NC(=O)NCCOc2nonc2C)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)Cn1nc(cc1C)C)NCCOc1nonc1C
• InChI: InChI=1S/C18H22N6O3/c1-12-10-13(2)24(21-12)11-15-4-6-16(7-5-15)20-18(25)19-8-9-26-17-14(3)22-27-23-17/h4-7,10H,8-9,11H2,1-3H3,(H2,19,20,25)
• InChIKey: NBBFTZWVEKLWPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.652627
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5403067
• LogD (pH = 7.4): 1.5430388
• Log P: 1.543074
• 摩尔折射率: 113.5794 cm^3
• 极化性: 37.091236 Å^3
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.58
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 7