N-(2-methoxyethyl)-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 750022
• 分子式: C13H13F3N6O
• 平均质量: 326.2771296
• 单一同位素质量: 326.11029373
• SMILES: c1(nc(n[nH]1)c1c2c(nc(c1)NCCOC)[nH]cc2)C(F)(F)F
• Canonical SMILES: COCCNc1cc(c2n[nH]c(n2)C(F)(F)F)c2c(n1)[nH]cc2
• InChI: InChI=1S/C13H13F3N6O/c1-23-5-4-17-9-6-8(7-2-3-18-10(7)19-9)11-20-12(22-21-11)13(14,15)16/h2-3,6H,4-5H2,1H3,(H2,17,18,19)(H,20,21,22)
• InChIKey: TWOGUEKESVYMDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-(2-methoxyethyl)-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N-(2-methoxyethyl)-4-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 6.7944856
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.5388668
• LogD (pH = 7.4): 1.9133345
• Log P: 2.568875
• 摩尔折射率: 90.2145 cm^3
• 极化性: 28.713274 Å^3
• 极化表面积: 91.51 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: 4
• 质子供体: 3
• Log P: 2.02
• LOG S: -3.3
• 极化表面积: 91.51 Å^2
• 可自由旋转的化学键: 5