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

• ChemBase编号: 657432
• 分子式: C19H17F3N4
• 平均质量: 358.3602896
• 单一同位素质量: 358.14053122
• SMILES: c12c(n[nH]c1CCN(C2)Cc1ncccc1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: FC(c1ccc(cc1)c1n[nH]c2c1CN(CC2)Cc1ccccn1)(F)F
• InChI: InChI=1S/C19H17F3N4/c20-19(21,22)14-6-4-13(5-7-14)18-16-12-26(10-8-17(16)24-25-18)11-15-3-1-2-9-23-15/h1-7,9H,8,10-12H2,(H,24,25)
• InChIKey: RWPXCRFXIBPNIT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388787
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7526239
• LogD (pH = 7.4): 3.2395744
• Log P: 3.4492116
• 摩尔折射率: 94.257 cm^3
• 极化性: 35.78367 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.86
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3