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

• ChemBase编号: 421547
• 分子式: C15H24N6O3
• 平均质量: 336.38946
• 单一同位素质量: 336.19098866
• SMILES: c1(c(n(nc1C)CCC)C)NC(=O)NCCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)Nc1c(C)nn(c1C)CCC
• InChI: InChI=1S/C15H24N6O3/c1-5-8-21-11(3)14(10(2)19-21)18-15(22)16-7-6-13-17-12(9-23-4)20-24-13/h5-9H2,1-4H3,(H2,16,18,22)
• InChIKey: QQWKHUCDICKMMB-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-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}urea
• IUPAC传统名: 3-(3,5-dimethyl-1-propylpyrazol-4-yl)-1-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}urea
• 别名: N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-N'-{2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]ethyl}urea

理论计算性质

JChem

• LogD (pH = 5.5): 0.9965697
• LogD (pH = 7.4): 0.9972044
• Log P: 0.9972541
• 摩尔折射率: 102.7445 cm^3
• 极化性: 33.151844 Å^3
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.409543
• 质子受体: 5
• 质子供体: 2

Provided by Chembridge

• Log P: 1.18
• LOG S: -2.66
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 2