2-(1H-1,2,3,4-tetrazol-5-yl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 674231
• 分子式: C16H13F3N6O2
• 平均质量: 378.3086296
• 单一同位素质量: 378.10520835
• SMILES: n1n[nH]c(n1)CC(=O)NCc1c(Oc2cc(C(F)(F)F)ccc2)nccc1
• Canonical SMILES: O=C(Cc1nnn[nH]1)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H13F3N6O2/c17-16(18,19)11-4-1-5-12(7-11)27-15-10(3-2-6-20-15)9-21-14(26)8-13-22-24-25-23-13/h1-7H,8-9H2,(H,21,26)(H,22,23,24,25)
• InChIKey: GHRYXYAXVLRYJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,2,3,4-tetrazol-5-yl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(1H-1,2,3,4-tetrazol-5-yl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)acetamide
• 别名: 2-(1H-tetrazol-5-yl)-N-({2-[3-(trifluoromethyl)phenoxy]pyridin-3-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 3.2507021
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.61627275
• LogD (pH = 7.4): 0.5299382
• Log P: 1.9579065
• 摩尔折射率: 90.806 cm^3
• 极化性: 32.433266 Å^3
• 极化表面积: 105.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.01
• LOG S: -3.28
• 极化表面积: 105.68 Å^2
• 可自由旋转的化学键: 6