N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-4-(1H-pyrazol-1-yl)benzamide

• ChemBase编号: 710983
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(noc1C1CCC1)CN(C(=O)c1ccc(n2nccc2)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)n1cccn1)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C19H21N5O2/c1-2-23(13-17-21-18(26-22-17)14-5-3-6-14)19(25)15-7-9-16(10-8-15)24-12-4-11-20-24/h4,7-12,14H,2-3,5-6,13H2,1H3
• InChIKey: AZBOILAINDGWPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9261756
• LogD (pH = 7.4): 2.926232
• Log P: 2.9262328
• 摩尔折射率: 99.2204 cm^3
• 极化性: 37.03168 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.48
• LOG S: -4.41
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5