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

• ChemBase编号: 603935
• 分子式: C16H12F3N5O2
• 平均质量: 363.2939896
• 单一同位素质量: 363.09430931
• SMILES: c1(ncn[nH]1)C(=O)NCc1c(Oc2cc(C(F)(F)F)ccc2)nccc1
• Canonical SMILES: O=C(c1ncn[nH]1)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H12F3N5O2/c17-16(18,19)11-4-1-5-12(7-11)26-15-10(3-2-6-20-15)8-21-14(25)13-22-9-23-24-13/h1-7,9H,8H2,(H,21,25)(H,22,23,24)
• InChIKey: XHCBKGAVRVNSEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.190158
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4435968
• LogD (pH = 7.4): 1.4313182
• Log P: 2.5221653
• 摩尔折射率: 87.3555 cm^3
• 极化性: 31.220007 Å^3
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.4
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 5