N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 670322
• 分子式: C15H14F3N5O
• 平均质量: 337.2997696
• 单一同位素质量: 337.11504475
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)NC(c1nc2c([nH]1)cccc2)C
• Canonical SMILES: CC(c1nc2c([nH]1)cccc2)NC(=O)c1cc(nn1C)C(F)(F)F
• InChI: InChI=1S/C15H14F3N5O/c1-8(13-20-9-5-3-4-6-10(9)21-13)19-14(24)11-7-12(15(16,17)18)22-23(11)2/h3-8H,1-2H3,(H,19,24)(H,20,21)
• InChIKey: IDCHJFHBAAEXDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-2-methyl-5-(trifluoromethyl)pyrazole-3-carboxamide
• 别名: N-[1-(1H-benzimidazol-2-yl)ethyl]-1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.401326
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2022347
• LogD (pH = 7.4): 2.310163
• Log P: 2.3117843
• 摩尔折射率: 91.7597 cm^3
• 极化性: 30.443062 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.2
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4