2-{3-[2-methyl-6-(trifluoromethyl)pyridin-3-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrazine

• ChemBase编号: 506179
• 分子式: C17H15F3N6
• 平均质量: 360.3364096
• 单一同位素质量: 360.13102917
• SMILES: c12c(n[nH]c1CCN(C2)c1nccnc1)c1c(nc(C(F)(F)F)cc1)C
• Canonical SMILES: Cc1nc(ccc1c1n[nH]c2c1CN(CC2)c1cnccn1)C(F)(F)F
• InChI: InChI=1S/C17H15F3N6/c1-10-11(2-3-14(23-10)17(18,19)20)16-12-9-26(7-4-13(12)24-25-16)15-8-21-5-6-22-15/h2-3,5-6,8H,4,7,9H2,1H3,(H,24,25)
• InChIKey: OAHDRXHZKJVWFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-methyl-6-(trifluoromethyl)pyridin-3-yl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrazine
• IUPAC传统名: 2-{3-[2-methyl-6-(trifluoromethyl)pyridin-3-yl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrazine
• 别名: 3-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-5-(2-pyrazinyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.222675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.210445
• LogD (pH = 7.4): 2.2107162
• Log P: 2.2107198
• 摩尔折射率: 90.8843 cm^3
• 极化性: 33.65134 Å^3
• 极化表面积: 70.59 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.98
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 2