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

• ChemBase编号: 699713
• 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)c1ccc(c2n[nH]cc2)cc1)CC
• Canonical SMILES: CCN(C(=O)c1ccc(cc1)c1n[nH]cc1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C19H23N5O2/c1-4-24(12-17-21-18(26-23-17)11-13(2)3)19(25)15-7-5-14(6-8-15)16-9-10-20-22-16/h5-10,13H,4,11-12H2,1-3H3,(H,20,22)
• InChIKey: QOVOXIUJRMLCIQ-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}-4-(1H-pyrazol-3-yl)benzamide
• IUPAC传统名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-4-(1H-pyrazol-3-yl)benzamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-4-(1H-pyrazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.759003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5246925
• LogD (pH = 7.4): 3.5248392
• Log P: 3.524841
• 摩尔折射率: 101.0866 cm^3
• 极化性: 38.42644 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: 1.97
• LOG S: -3.46
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 7