N,N-bis(1,3-oxazol-4-ylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 678405
• 分子式: C13H10F3N5O3
• 平均质量: 341.2454096
• 单一同位素质量: 341.07357387
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N(Cc1ncoc1)Cc1ncoc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)N(Cc1cocn1)Cc1cocn1
• InChI: InChI=1S/C13H10F3N5O3/c14-13(15,16)11-1-10(19-20-11)12(22)21(2-8-4-23-6-17-8)3-9-5-24-7-18-9/h1,4-7H,2-3H2,(H,19,20)
• InChIKey: WQVZUQIZEAQZBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-bis(1,3-oxazol-4-ylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,N-bis(1,3-oxazol-4-ylmethyl)-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• 别名: N,N-bis(1,3-oxazol-4-ylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.32602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.25416082
• LogD (pH = 7.4): 0.2073884
• Log P: 0.25479496
• 摩尔折射率: 73.696 cm^3
• 极化性: 26.41816 Å^3
• 极化表面积: 101.05 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: 6
• 质子供体: 1
• Log P: -0.9
• LOG S: -2.23
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 6