3-(1-tert-butyl-4-phenyl-1H-pyrazol-5-yl)-1-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea

• ChemBase编号: 786820
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(n(ncc1c1ccccc1)C(C)(C)C)NC(=O)N(Cc1nc(on1)C)C
• Canonical SMILES: O=C(N(Cc1noc(n1)C)C)Nc1c(cnn1C(C)(C)C)c1ccccc1
• InChI: InChI=1S/C19H24N6O2/c1-13-21-16(23-27-13)12-24(5)18(26)22-17-15(14-9-7-6-8-10-14)11-20-25(17)19(2,3)4/h6-11H,12H2,1-5H3,(H,22,26)
• InChIKey: NWRUACSKBJURQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-tert-butyl-4-phenyl-1H-pyrazol-5-yl)-1-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
• IUPAC传统名: 3-(2-tert-butyl-4-phenylpyrazol-3-yl)-1-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea
• 别名: N'-(1-tert-butyl-4-phenyl-1H-pyrazol-5-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.001778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6185088
• LogD (pH = 7.4): 2.618533
• Log P: 2.6185343
• 摩尔折射率: 115.6697 cm^3
• 极化性: 39.69617 Å^3
• 极化表面积: 89.08 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: 5
• 质子供体: 1
• Log P: 2.48
• LOG S: -4.0
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5