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

• ChemBase编号: 556226
• 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(c2c[nH]nc2)ccc1)CC
• Canonical SMILES: CCN(C(=O)c1cccc(c1)c1c[nH]nc1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C19H23N5O2/c1-4-24(12-17-22-18(26-23-17)8-13(2)3)19(25)15-7-5-6-14(9-15)16-10-20-21-11-16/h5-7,9-11,13H,4,8,12H2,1-3H3,(H,20,21)
• InChIKey: KVUDDDLEBSGLFH-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-4-yl)benzamide
• IUPAC传统名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-3-(1H-pyrazol-4-yl)benzamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-(1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.546942
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.137645
• LogD (pH = 7.4): 3.1377268
• Log P: 3.137728
• 摩尔折射率: 101.4586 cm^3
• 极化性: 38.42686 Å^3
• 极化表面积: 87.91 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: 1
• Log P: 2.13
• LOG S: -3.6
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 7