5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 629712
• 分子式: C14H12F3N3O4
• 平均质量: 343.2579896
• 单一同位素质量: 343.07799054
• SMILES: c1(n[nH]c(c1)COc1cc2c(OCO2)cc1)C(=O)NCC(F)(F)F
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccc2c(c1)OCO2)NCC(F)(F)F
• InChI: InChI=1S/C14H12F3N3O4/c15-14(16,17)6-18-13(21)10-3-8(19-20-10)5-22-9-1-2-11-12(4-9)24-7-23-11/h1-4H,5-7H2,(H,18,21)(H,19,20)
• InChIKey: VHPAUMGPNCZIFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-[(2H-1,3-benzodioxol-5-yloxy)methyl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(1,3-benzodioxol-5-yloxy)methyl]-N-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.105017
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8026227
• LogD (pH = 7.4): 1.7944561
• Log P: 1.8027291
• 摩尔折射率: 75.5188 cm^3
• 极化性: 27.855534 Å^3
• 极化表面积: 85.47 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: 2
• Log P: 2.44
• LOG S: -4.61
• 极化表面积: 85.47 Å^2
• 可自由旋转的化学键: 5