2-chloro-4-[1,5-dimethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]benzamide

• ChemBase编号: 588883
• 分子式: C13H11ClF3N3O
• 平均质量: 317.6941496
• 单一同位素质量: 317.05427433
• SMILES: c1(c(c(n(n1)C)C)c1cc(c(C(=O)N)cc1)Cl)C(F)(F)F
• Canonical SMILES: NC(=O)c1ccc(cc1Cl)c1c(C)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C13H11ClF3N3O/c1-6-10(11(13(15,16)17)19-20(6)2)7-3-4-8(12(18)21)9(14)5-7/h3-5H,1-2H3,(H2,18,21)
• InChIKey: SZMYSSNRGKXDKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-[1,5-dimethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]benzamide
• IUPAC传统名: 2-chloro-4-[1,5-dimethyl-3-(trifluoromethyl)pyrazol-4-yl]benzamide
• 别名: 2-chloro-4-[1,5-dimethyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 12.890307
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9662745
• LogD (pH = 7.4): 2.9662776
• Log P: 2.9662764
• 摩尔折射率: 84.7322 cm^3
• 极化性: 27.503605 Å^3
• 极化表面积: 60.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.68
• 极化表面积: 60.91 Å^2
• 可自由旋转的化学键: 3