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

• ChemBase编号: 787720
• 分子式: C13H20N6O2S
• 平均质量: 324.4019
• 单一同位素质量: 324.13684491
• SMILES: c1(c(c(nn1C)CC)C)NC(=O)NCc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CNC(=O)Nc1n(C)nc(c1C)CC
• InChI: InChI=1S/C13H20N6O2S/c1-5-9-8(2)12(19(3)17-9)16-13(20)14-6-11-15-10(7-22-4)18-21-11/h5-7H2,1-4H3,(H2,14,16,20)
• InChIKey: BKCBFNJVPMFQGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.892612
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7116028
• LogD (pH = 7.4): 1.7119982
• Log P: 1.7120034
• 摩尔折射率: 98.571 cm^3
• 极化性: 31.827572 Å^3
• 极化表面积: 97.87 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: 2
• Log P: 1.52
• LOG S: -2.86
• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6