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

• ChemBase编号: 649345
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c(oc(n1)CCC(=O)N(CCn1nccc1)CC)c1ccccc1
• Canonical SMILES: CCN(C(=O)CCc1nnc(o1)c1ccccc1)CCn1cccn1
• InChI: InChI=1S/C18H21N5O2/c1-2-22(13-14-23-12-6-11-19-23)17(24)10-9-16-20-21-18(25-16)15-7-4-3-5-8-15/h3-8,11-12H,2,9-10,13-14H2,1H3
• InChIKey: YIZANVKEPSWGCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1540489
• LogD (pH = 7.4): 1.15418
• Log P: 1.1541817
• 摩尔折射率: 116.7758 cm^3
• 极化性: 36.222153 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.68
• LOG S: -3.56
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7