5-[(2E)-but-2-en-1-yl]-N-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 454645
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(nnc(o1)C/C=C/C)C(=O)N(Cc1c(n[nH]c1)c1ccccc1)C
• Canonical SMILES: C/C=C/Cc1nnc(o1)C(=O)N(Cc1c[nH]nc1c1ccccc1)C
• InChI: InChI=1S/C18H19N5O2/c1-3-4-10-15-20-22-17(25-15)18(24)23(2)12-14-11-19-21-16(14)13-8-6-5-7-9-13/h3-9,11H,10,12H2,1-2H3,(H,19,21)/b4-3+
• InChIKey: BEUKQKQCORWGJD-ONEGZZNKSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2E)-but-2-en-1-yl]-N-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
• IUPAC传统名: 5-[(2E)-but-2-en-1-yl]-N-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,3,4-oxadiazole-2-carboxamide
• 别名: 5-[(2E)-but-2-en-1-yl]-N-methyl-N-[(3-phenyl-1H-pyrazol-4-yl)methyl]-1,3,4-oxadiazole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.470752
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0426583
• LogD (pH = 7.4): 2.0427704
• Log P: 2.0427718
• 摩尔折射率: 97.783 cm^3
• 极化性: 36.432487 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: 2.3
• LOG S: -3.62
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 6