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

• ChemBase编号: 695861
• 分子式: C15H14F3N5O
• 平均质量: 337.2997696
• 单一同位素质量: 337.11504475
• SMILES: c1(nc2c([nH]1)ccc(C(=O)N(CCn1nccc1)C)c2)C(F)(F)F
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc([nH]2)C(F)(F)F)CCn1cccn1
• InChI: InChI=1S/C15H14F3N5O/c1-22(7-8-23-6-2-5-19-23)13(24)10-3-4-11-12(9-10)21-14(20-11)15(16,17)18/h2-6,9H,7-8H2,1H3,(H,20,21)
• InChIKey: YDUOFVQEQBAXML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.736482
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.041955
• LogD (pH = 7.4): 2.0253472
• Log P: 2.0424707
• 摩尔折射率: 92.2836 cm^3
• 极化性: 30.51889 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.4
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5