N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 816540
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCc1nc(no1)Cc1ccccc1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H23N5O2/c1-3-11-24-14(2)16(13-21-24)19(25)20-10-9-18-22-17(23-26-18)12-15-7-5-4-6-8-15/h4-8,13H,3,9-12H2,1-2H3,(H,20,25)
• InChIKey: ABABZDYZJBMYKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.764709
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.550221
• LogD (pH = 7.4): 2.5502646
• Log P: 2.5502653
• 摩尔折射率: 111.9602 cm^3
• 极化性: 36.942497 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.82
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 8