4-(4H-1,2,4-triazol-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]benzamide

• ChemBase编号: 702176
• 分子式: C16H12F3N5O
• 平均质量: 347.2945896
• 单一同位素质量: 347.09939469
• SMILES: C(NC(=O)c1ccc(n2cnnc2)cc1)(C(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C16H12F3N5O/c17-16(18,19)14(13-3-1-2-8-20-13)23-15(25)11-4-6-12(7-5-11)24-9-21-22-10-24/h1-10,14H,(H,23,25)
• InChIKey: AISBQHXBRBGVKP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4H-1,2,4-triazol-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]benzamide
• IUPAC传统名: 4-(1,2,4-triazol-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]benzamide
• 别名: 4-(4H-1,2,4-triazol-4-yl)-N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.078874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.597199
• LogD (pH = 7.4): 1.5975214
• Log P: 1.6056001
• 摩尔折射率: 95.3266 cm^3
• 极化性: 31.039534 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 1.83
• LOG S: -2.0
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5