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

• ChemBase编号: 863997
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n1(nc(c(c1C)NC(=O)NCc1ccc(c2nc(on2)C)cc1)C)C(C)C
• Canonical SMILES: O=C(Nc1c(C)nn(c1C)C(C)C)NCc1ccc(cc1)c1noc(n1)C
• InChI: InChI=1S/C19H24N6O2/c1-11(2)25-13(4)17(12(3)23-25)22-19(26)20-10-15-6-8-16(9-7-15)18-21-14(5)27-24-18/h6-9,11H,10H2,1-5H3,(H2,20,22,26)
• InChIKey: BIUAPCPGMDKZBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.56

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 11.38976
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8376417
• LogD (pH = 7.4): 2.838235
• Log P: 2.838286
• 摩尔折射率: 127.3869 cm^3
• 极化性: 38.874676 Å^3
• 极化表面积: 97.87 Å^2