N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)pyridin-2-amine

• ChemBase编号: 729756
• 分子式: C11H12F3N5
• 平均质量: 271.2416896
• 单一同位素质量: 271.10448007
• SMILES: C(c1c(nccc1)NCCc1ncnn1C)(F)(F)F
• Canonical SMILES: Cn1ncnc1CCNc1ncccc1C(F)(F)F
• InChI: InChI=1S/C11H12F3N5/c1-19-9(17-7-18-19)4-6-16-10-8(11(12,13)14)3-2-5-15-10/h2-3,5,7H,4,6H2,1H3,(H,15,16)
• InChIKey: OKFLIRINLKMPQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)pyridin-2-amine
• IUPAC传统名: N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-3-(trifluoromethyl)pyridin-2-amine
• 别名: N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-3-(trifluoromethyl)-2-pyridinamine

理论计算性质

JChem

• Acid pKa: 18.890192
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0963923
• LogD (pH = 7.4): 1.46871
• Log P: 1.4766502
• 摩尔折射率: 77.0986 cm^3
• 极化性: 22.712332 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.63
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5