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

• ChemBase编号: 823011
• 分子式: C20H23F3N4O
• 平均质量: 392.4180296
• 单一同位素质量: 392.18239604
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CN1CCCCC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(F)(F)F)CN1CCCCC1
• InChI: InChI=1S/C20H23F3N4O/c21-20(22,23)15-6-4-14(5-7-15)19-16-12-27(11-8-17(16)24-25-19)18(28)13-26-9-2-1-3-10-26/h4-7H,1-3,8-13H2,(H,24,25)
• InChIKey: XRHAEIIMQMGBMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.062653
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4562659
• LogD (pH = 7.4): 2.2069004
• Log P: 2.8296978
• 摩尔折射率: 102.1657 cm^3
• 极化性: 38.741325 Å^3
• 极化表面积: 52.23 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: 3.58
• LOG S: -4.64
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 3