3-[5-(1H-imidazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-2-methyl-6-(trifluoromethyl)pyridine

• ChemBase编号: 646798
• 分子式: C17H17F3N6
• 平均质量: 362.3522896
• 单一同位素质量: 362.14667923
• SMILES: c12c(n[nH]c1CCN(C2)Cc1ncc[nH]1)c1c(nc(C(F)(F)F)cc1)C
• Canonical SMILES: Cc1nc(ccc1c1n[nH]c2c1CN(CC2)Cc1ncc[nH]1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N6/c1-10-11(2-3-14(23-10)17(18,19)20)16-12-8-26(7-4-13(12)24-25-16)9-15-21-5-6-22-15/h2-3,5-6H,4,7-9H2,1H3,(H,21,22)(H,24,25)
• InChIKey: IUVQUSPDDMBDEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(1H-imidazol-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-2-methyl-6-(trifluoromethyl)pyridine
• IUPAC传统名: 3-[5-(1H-imidazol-2-ylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-3-yl]-2-methyl-6-(trifluoromethyl)pyridine
• 别名: 5-(1H-imidazol-2-ylmethyl)-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: 12.6076765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4257982
• LogD (pH = 7.4): 1.721139
• Log P: 1.8396565
• 摩尔折射率: 91.2805 cm^3
• 极化性: 34.458237 Å^3
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.73
• LOG S: -2.31
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 3