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

• ChemBase编号: 774830
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n1c(onc1CC)CN(C(=O)c1ccc(c2n[nH]cc2)cc1)C(C)C
• Canonical SMILES: CCc1noc(n1)CN(C(=O)c1ccc(cc1)c1n[nH]cc1)C(C)C
• InChI: InChI=1S/C18H21N5O2/c1-4-16-20-17(25-22-16)11-23(12(2)3)18(24)14-7-5-13(6-8-14)15-9-10-19-21-15/h5-10,12H,4,11H2,1-3H3,(H,19,21)
• InChIKey: MXLPTGJXZWZPIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.758848
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.207017
• LogD (pH = 7.4): 3.2071636
• Log P: 3.2071655
• 摩尔折射率: 96.3558 cm^3
• 极化性: 36.585808 Å^3
• 极化表面积: 87.91 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: 1.43
• LOG S: -2.9
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6