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

• ChemBase编号: 631471
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(n(ncc1)C(CC)C)NC(=O)c1cc(c2nc(on2)C)ccc1
• Canonical SMILES: CCC(n1nccc1NC(=O)c1cccc(c1)c1noc(n1)C)C
• InChI: InChI=1S/C17H19N5O2/c1-4-11(2)22-15(8-9-18-22)20-17(23)14-7-5-6-13(10-14)16-19-12(3)24-21-16/h5-11H,4H2,1-3H3,(H,20,23)
• InChIKey: YIYIHGWRFFKKRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.203416
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.987841
• LogD (pH = 7.4): 2.9879103
• Log P: 2.987912
• 摩尔折射率: 113.9075 cm^3
• 极化性: 34.191998 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.52
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5