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

• ChemBase编号: 339013
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(cc(nn1C)C(C)(C)C)NC(=O)N(Cc1oc(nn1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1nnc(o1)c1ccccc1)C)Nc1cc(nn1C)C(C)(C)C
• InChI: InChI=1S/C19H24N6O2/c1-19(2,3)14-11-15(25(5)23-14)20-18(26)24(4)12-16-21-22-17(27-16)13-9-7-6-8-10-13/h6-11H,12H2,1-5H3,(H,20,26)
• InChIKey: NAPFFRWUDNYFHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.22042
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5763907
• LogD (pH = 7.4): 2.5766659
• Log P: 2.57667
• 摩尔折射率: 125.8085 cm^3
• 极化性: 39.034573 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: 1.78
• LOG S: -3.41
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 5