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

• ChemBase编号: 860589
• 分子式: C14H22N6O2
• 平均质量: 306.36348
• 单一同位素质量: 306.18042397
• SMILES: c1(c(n(nc1C)CCC)C)NC(=O)NCc1nnc(o1)CC
• Canonical SMILES: CCCn1nc(c(c1C)NC(=O)NCc1nnc(o1)CC)C
• InChI: InChI=1S/C14H22N6O2/c1-5-7-20-10(4)13(9(3)19-20)16-14(21)15-8-12-18-17-11(6-2)22-12/h5-8H2,1-4H3,(H2,15,16,21)
• InChIKey: SKYIOEJJNAUKMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 30.512844 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
• Acid pKa: 11.37809
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.341204
• LogD (pH = 7.4): 0.34183645
• Log P: 0.3418885
• 摩尔折射率: 96.3444 cm^3

Provided by Chembridge

• 极化表面积: 97.87 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 2
• Log P: 1.7
• LOG S: -2.89