3-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-1-(1-ethyl-1H-1,2,3-triazol-4-yl)-3-methylurea

• ChemBase编号: 782452
• 分子式: C13H19N7O2
• 平均质量: 305.33566
• 单一同位素质量: 305.16002288
• SMILES: c1(nnn(c1)CC)NC(=O)N(Cc1nc(on1)C1CCC1)C
• Canonical SMILES: CCn1nnc(c1)NC(=O)N(Cc1noc(n1)C1CCC1)C
• InChI: InChI=1S/C13H19N7O2/c1-3-20-8-10(16-18-20)15-13(21)19(2)7-11-14-12(22-17-11)9-5-4-6-9/h8-9H,3-7H2,1-2H3,(H,15,21)
• InChIKey: STXDVUBGZHPWKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.86307
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6796191
• LogD (pH = 7.4): 1.6794767
• Log P: 1.679621
• 摩尔折射率: 92.8939 cm^3
• 极化性: 29.132643 Å^3
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.34
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 5