3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]benzamide

• ChemBase编号: 669810
• 分子式: C16H13F3N6O
• 平均质量: 362.3092296
• 单一同位素质量: 362.11029373
• SMILES: n1(nnnc1C)c1cc(C(=O)NC(C(F)(F)F)c2cnccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1nnnc1C)NC(C(F)(F)F)c1cccnc1
• InChI: InChI=1S/C16H13F3N6O/c1-10-22-23-24-25(10)13-6-2-4-11(8-13)15(26)21-14(16(17,18)19)12-5-3-7-20-9-12/h2-9,14H,1H3,(H,21,26)
• InChIKey: BSSOUZGKQSJZGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]benzamide
• IUPAC传统名: 3-(5-methyl-1,2,3,4-tetrazol-1-yl)-N-[2,2,2-trifluoro-1-(pyridin-3-yl)ethyl]benzamide
• 别名: 3-(5-methyl-1H-tetrazol-1-yl)-N-(2,2,2-trifluoro-1-pyridin-3-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.954514
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6686625
• LogD (pH = 7.4): 1.7288764
• Log P: 1.7297152
• 摩尔折射率: 88.9847 cm^3
• 极化性: 31.979118 Å^3
• 极化表面积: 85.59 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: 5
• 质子供体: 1
• Log P: 1.91
• LOG S: -2.17
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 5