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

• ChemBase编号: 451298
• 分子式: C18H17F3N6
• 平均质量: 374.3629896
• 单一同位素质量: 374.14667923
• SMILES: c12c(n[nH]c2CCN(C1)c1nccnc1C)c1c(nc(C(F)(F)F)cc1)C
• Canonical SMILES: Cc1nc(ccc1c1n[nH]c2c1CN(CC2)c1nccnc1C)C(F)(F)F
• InChI: InChI=1S/C18H17F3N6/c1-10-12(3-4-15(24-10)18(19,20)21)16-13-9-27(8-5-14(13)25-26-16)17-11(2)22-6-7-23-17/h3-4,6-7H,5,8-9H2,1-2H3,(H,25,26)
• InChIKey: MTGSAYCBMWOTDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.222672
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3417447
• LogD (pH = 7.4): 2.3420856
• Log P: 2.3420901
• 摩尔折射率: 95.4758 cm^3
• 极化性: 35.40342 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: 3.02
• LOG S: -4.5
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 2