1-(2-aminoethyl)-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 790875
• 分子式: C12H14F3N7O
• 平均质量: 329.2810696
• 单一同位素质量: 329.12119276
• SMILES: c1(nnn(c1)CCN)C(=O)NCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C12H14F3N7O/c1-7-4-9(12(13,14)15)19-10(18-7)5-17-11(23)8-6-22(3-2-16)21-20-8/h4,6H,2-3,5,16H2,1H3,(H,17,23)
• InChIKey: XALUYIFLAWFGLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-aminoethyl)-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(2-aminoethyl)-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-aminoethyl)-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.445928
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0177047
• LogD (pH = 7.4): -2.0466444
• Log P: 0.0065495493
• 摩尔折射率: 85.8521 cm^3
• 极化性: 27.05277 Å^3
• 极化表面积: 111.61 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: 6
• 质子供体: 2
• Log P: -1.01
• LOG S: -2.05
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 6