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

• ChemBase编号: 568714
• 分子式: C14H22N6O3
• 平均质量: 322.36288
• 单一同位素质量: 322.17533859
• SMILES: c1(c(c(nn1C)CC)C)NC(=O)NCCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)Nc1n(C)nc(c1C)CC
• InChI: InChI=1S/C14H22N6O3/c1-5-10-9(2)13(20(3)18-10)17-14(21)15-7-6-12-16-11(8-22-4)19-23-12/h5-8H2,1-4H3,(H2,15,17,21)
• InChIKey: MEVDMHXYEWZJJV-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-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}urea
• IUPAC传统名: 3-(5-ethyl-2,4-dimethylpyrazol-3-yl)-1-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}urea
• 别名: N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-N'-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 13.93626
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.121088
• LogD (pH = 7.4): 1.1214838
• Log P: 1.121489
• 摩尔折射率: 97.2436 cm^3
• 极化性: 31.328733 Å^3
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.89
• LOG S: -2.31
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 7