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

• ChemBase编号: 727878
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(onc1CCNC(=O)c1cc(n2nccc2)ccc1)C1CCCC1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)NCCc1noc(n1)C1CCCC1
• InChI: InChI=1S/C19H21N5O2/c25-18(15-7-3-8-16(13-15)24-12-4-10-21-24)20-11-9-17-22-19(26-23-17)14-5-1-2-6-14/h3-4,7-8,10,12-14H,1-2,5-6,9,11H2,(H,20,25)
• InChIKey: KVQJUGHPSVMIEV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.168322
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9518242
• LogD (pH = 7.4): 2.9518807
• Log P: 2.9518814
• 摩尔折射率: 98.8755 cm^3
• 极化性: 37.033237 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.56
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6