1-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-3-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]urea

• ChemBase编号: 379666
• 分子式: C15H24N6O3
• 平均质量: 336.38946
• 单一同位素质量: 336.19098866
• SMILES: c1(n(ncc1)C(C(C)C)C)NC(=O)NCc1nc(on1)CCOC
• Canonical SMILES: COCCc1onc(n1)CNC(=O)Nc1ccnn1C(C(C)C)C
• InChI: InChI=1S/C15H24N6O3/c1-10(2)11(3)21-13(5-7-17-21)19-15(22)16-9-12-18-14(24-20-12)6-8-23-4/h5,7,10-11H,6,8-9H2,1-4H3,(H2,16,19,22)
• InChIKey: WDZRGAYZBBIEGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-3-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]urea
• IUPAC传统名: 1-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}-3-[2-(3-methylbutan-2-yl)pyrazol-3-yl]urea
• 别名: N-[1-(1,2-dimethylpropyl)-1H-pyrazol-5-yl]-N'-{[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.281923
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4063102
• LogD (pH = 7.4): 1.4063712
• Log P: 1.4063725
• 摩尔折射率: 101.147 cm^3
• 极化性: 33.229366 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.19
• LOG S: -2.67
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 8