1-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-3-[3-methyl-1-(2-methylpropyl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 703645
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(n(nc(c1)C)CC(C)C)NC(=O)NCCc1nc(no1)Cc1ccccc1
• Canonical SMILES: CC(Cn1nc(cc1NC(=O)NCCc1onc(n1)Cc1ccccc1)C)C
• InChI: InChI=1S/C20H26N6O2/c1-14(2)13-26-18(11-15(3)24-26)23-20(27)21-10-9-19-22-17(25-28-19)12-16-7-5-4-6-8-16/h4-8,11,14H,9-10,12-13H2,1-3H3,(H2,21,23,27)
• InChIKey: PFDBIIYIDMRYGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.326155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2317533
• LogD (pH = 7.4): 3.2322857
• Log P: 3.2322931
• 摩尔折射率: 119.5882 cm^3
• 极化性: 40.12124 Å^3
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.24
• LOG S: -4.75
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 8