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

• ChemBase编号: 499832
• 分子式: C13H16F3N7O
• 平均质量: 343.3076496
• 单一同位素质量: 343.13684283
• SMILES: c1(nnn(c1)CCN)C(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C13H16F3N7O/c1-8-6-10(13(14,15)16)20-11(19-8)2-4-18-12(24)9-7-23(5-3-17)22-21-9/h6-7H,2-5,17H2,1H3,(H,18,24)
• InChIKey: LLZMOINJQRQLGS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.728026
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.826959
• LogD (pH = 7.4): -1.8560469
• Log P: 0.33664274
• 摩尔折射率: 90.5515 cm^3
• 极化性: 28.849909 Å^3
• 极化表面积: 111.61 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: -0.85
• LOG S: -2.29
• 极化表面积: 111.61 Å^2
• 可自由旋转的化学键: 7