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

• ChemBase编号: 855416
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(noc1CC(C)C)CN(C(=O)c1cc(n2nccc2)ccc1)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)n1cccn1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C19H23N5O2/c1-4-23(13-17-21-18(26-22-17)11-14(2)3)19(25)15-7-5-8-16(12-15)24-10-6-9-20-24/h5-10,12,14H,4,11,13H2,1-3H3
• InChIKey: NYSKLMVTTINPNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(1H-pyrazol-1-yl)benzamide
• IUPAC传统名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(pyrazol-1-yl)benzamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-(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): 3.1678793
• LogD (pH = 7.4): 3.1679356
• Log P: 3.1679363
• 摩尔折射率: 100.9967 cm^3
• 极化性: 37.755722 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: 2.93
• LOG S: -4.28
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7