3-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea

• ChemBase编号: 688148
• 分子式: C19H23N7O2
• 平均质量: 381.43162
• 单一同位素质量: 381.19132301
• SMILES: n1c(onc1CCNC(=O)Nc1ccc(Cc2nnc([nH]2)C)cc1)C1CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1)Cc1nnc([nH]1)C)NCCc1noc(n1)C1CCC1
• InChI: InChI=1S/C19H23N7O2/c1-12-21-17(25-24-12)11-13-5-7-15(8-6-13)22-19(27)20-10-9-16-23-18(28-26-16)14-3-2-4-14/h5-8,14H,2-4,9-11H2,1H3,(H2,20,22,27)(H,21,24,25)
• InChIKey: BWBCPRAPXGYXBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea
• IUPAC传统名: 3-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-1-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea
• 别名: N-[2-(5-cyclobutyl-1,2,4-oxadiazol-3-yl)ethyl]-N'-{4-[(5-methyl-4H-1,2,4-triazol-3-yl)methyl]phenyl}urea

理论计算性质

JChem

• Acid pKa: 11.241873
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.8009162
• LogD (pH = 7.4): 1.803714
• Log P: 1.8038046
• 摩尔折射率: 107.1484 cm^3
• 极化性: 38.558895 Å^3
• 极化表面积: 121.62 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: 3
• Log P: 0.98
• LOG S: -2.81
• 极化表面积: 121.62 Å^2
• 可自由旋转的化学键: 7