1-{1H-pyrrolo[2,3-b]pyridin-6-yl}-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine

• ChemBase编号: 665265
• 分子式: C14H13F3N6S
• 平均质量: 354.3534296
• 单一同位素质量: 354.08745011
• SMILES: c1(sc(nn1)N1CCN(c2nc3[nH]ccc3cc2)CC1)C(F)(F)F
• Canonical SMILES: FC(c1nnc(s1)N1CCN(CC1)c1ccc2c(n1)[nH]cc2)(F)F
• InChI: InChI=1S/C14H13F3N6S/c15-14(16,17)12-20-21-13(24-12)23-7-5-22(6-8-23)10-2-1-9-3-4-18-11(9)19-10/h1-4H,5-8H2,(H,18,19)
• InChIKey: VHUDNQVXZNZTCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1H-pyrrolo[2,3-b]pyridin-6-yl}-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine
• IUPAC传统名: 1-{1H-pyrrolo[2,3-b]pyridin-6-yl}-4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine
• 别名: 6-{4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl}-1H-pyrrolo[2,3-b]pyridine

理论计算性质

JChem

• Acid pKa: 15.499139
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8458378
• LogD (pH = 7.4): 3.363433
• Log P: 3.377228
• 摩尔折射率: 86.4863 cm^3
• 极化性: 30.644024 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.75
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 2