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

• ChemBase编号: 592633
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(n(nc(c1)C)Cc1cc(ccc1)C)NC(=O)N(Cc1nnc(o1)CC)C
• Canonical SMILES: CCc1nnc(o1)CN(C(=O)Nc1cc(nn1Cc1cccc(c1)C)C)C
• InChI: InChI=1S/C19H24N6O2/c1-5-17-21-22-18(27-17)12-24(4)19(26)20-16-10-14(3)23-25(16)11-15-8-6-7-13(2)9-15/h6-10H,5,11-12H2,1-4H3,(H,20,26)
• InChIKey: JMXBHTZFZMFGKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.179098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8133717
• LogD (pH = 7.4): 1.8138516
• Log P: 1.8138584
• 摩尔折射率: 115.7259 cm^3
• 极化性: 38.211308 Å^3
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.9
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6