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

• ChemBase编号: 678675
• 分子式: C17H18ClN5O2
• 平均质量: 359.81012
• 单一同位素质量: 359.11490252
• SMILES: n1c(onc1CCC)C(NC(=O)c1cc(n2nccc2)ccc1Cl)C
• Canonical SMILES: CCCc1noc(n1)C(NC(=O)c1cc(ccc1Cl)n1cccn1)C
• InChI: InChI=1S/C17H18ClN5O2/c1-3-5-15-21-17(25-22-15)11(2)20-16(24)13-10-12(6-7-14(13)18)23-9-4-8-19-23/h4,6-11H,3,5H2,1-2H3,(H,20,24)
• InChIKey: VSINXHQKLNLYKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.56
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.03

JChem

• 摩尔折射率: 96.1015 cm^3
• 极化性: 35.991318 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.412075
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3632615
• LogD (pH = 7.4): 3.3633175
• Log P: 3.3633184