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

• ChemBase编号: 466530
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1c(noc1C1CCC1)CN(C(=O)c1cc(Cn2nccc2)ccc1)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)Cn1cccn1)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C20H23N5O2/c1-2-24(14-18-22-19(27-23-18)16-7-4-8-16)20(26)17-9-3-6-15(12-17)13-25-11-5-10-21-25/h3,5-6,9-12,16H,2,4,7-8,13-14H2,1H3
• InChIKey: JSVCXGZAYQHWGY-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-3-(1H-pyrazol-1-ylmethyl)benzamide
• IUPAC传统名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-3-(pyrazol-1-ylmethyl)benzamide
• 别名: N-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-ethyl-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0003746
• LogD (pH = 7.4): 3.0004961
• Log P: 3.0004978
• 摩尔折射率: 114.3747 cm^3
• 极化性: 38.127052 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.85
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7