3-[1-(cyclohex-3-en-1-ylmethyl)-1H-pyrazol-5-yl]-1-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}urea

• ChemBase编号: 422447
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: c1(n(ncc1)CC1CC=CCC1)NC(=O)NCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CNC(=O)Nc1ccnn1CC1CCC=CC1
• InChI: InChI=1S/C16H22N6O3/c1-24-11-13-19-15(25-21-13)9-17-16(23)20-14-7-8-18-22(14)10-12-5-3-2-4-6-12/h2-3,7-8,12H,4-6,9-11H2,1H3,(H2,17,20,23)
• InChIKey: YIKBQAOTOXEZFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.30271
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2968762
• LogD (pH = 7.4): 1.2969412
• Log P: 1.2969425
• 摩尔折射率: 105.1462 cm^3
• 极化性: 34.168938 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: 1.47
• LOG S: -2.98
• 极化表面积: 107.1 Å^2
• 可自由旋转的化学键: 7