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

• ChemBase编号: 503835
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)N(Cc1nc(on1)CC(C)C)C
• Canonical SMILES: CC(Cc1onc(n1)CN(C(=O)Nc1cc(nn1C)c1ccccc1)C)C
• InChI: InChI=1S/C19H24N6O2/c1-13(2)10-18-20-16(23-27-18)12-24(3)19(26)21-17-11-15(22-25(17)4)14-8-6-5-7-9-14/h5-9,11,13H,10,12H2,1-4H3,(H,21,26)
• InChIKey: MTRCSPJZCQJZNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.12
• 极化表面积: 89.08 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.467501
• LogD (pH = 7.4): 3.4675665
• Log P: 3.467568
• 摩尔折射率: 115.2686 cm^3
• 极化性: 39.693134 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
• Acid pKa: 13.161609
• 质子受体: 4