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

• ChemBase编号: 567965
• 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)Cc1cnccc1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)c1n[nH]c2c1CN(CC2)Cc1cccnc1)(F)F
• InChI: InChI=1S/C19H17F3N4/c20-19(21,22)15-5-1-4-14(9-15)18-16-12-26(8-6-17(16)24-25-18)11-13-3-2-7-23-10-13/h1-5,7,9-10H,6,8,11-12H2,(H,24,25)
• InChIKey: WRMTVERIXNOILY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.368595
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2548252
• LogD (pH = 7.4): 2.9415724
• Log P: 3.3677397
• 摩尔折射率: 94.7792 cm^3
• 极化性: 35.78387 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: -2.46
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3