4-(4H-1,2,4-triazol-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]benzamide

• ChemBase编号: 623408
• 分子式: C16H12F3N5O
• 平均质量: 347.2945896
• 单一同位素质量: 347.09939469
• SMILES: n1(cnnc1)c1ccc(C(=O)NC(C(F)(F)F)c2cnccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)n1cnnc1)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C16H12F3N5O/c17-16(18,19)14(12-2-1-7-20-8-12)23-15(25)11-3-5-13(6-4-11)24-9-21-22-10-24/h1-10,14H,(H,23,25)
• InChIKey: JFJSZPCSYMEJQE-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-3-yl)ethyl]benzamide
• IUPAC传统名: 4-(1,2,4-triazol-4-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]benzamide
• 别名: 4-(4H-1,2,4-triazol-4-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.307586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3107507
• LogD (pH = 7.4): 1.3710984
• Log P: 1.3719391
• 摩尔折射率: 95.7737 cm^3
• 极化性: 31.038485 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