1-[3-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 701752
• 分子式: C20H21F2N5O
• 平均质量: 385.4104464
• 单一同位素质量: 385.17141676
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CCn1c(ncc1)CC)c1c(cc(cc1)F)F
• Canonical SMILES: CCc1nccn1CCC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1F)F
• InChI: InChI=1S/C20H21F2N5O/c1-2-18-23-7-10-26(18)9-6-19(28)27-8-5-17-15(12-27)20(25-24-17)14-4-3-13(21)11-16(14)22/h3-4,7,10-11H,2,5-6,8-9,12H2,1H3,(H,24,25)
• InChIKey: WFSBILKMCLLMHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-ethyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(2,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-3-(2-ethylimidazol-1-yl)propan-1-one
• 别名: 3-(2,4-difluorophenyl)-5-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.454352
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.341792
• LogD (pH = 7.4): 2.138842
• Log P: 2.3357828
• 摩尔折射率: 102.1712 cm^3
• 极化性: 38.97157 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.12
• LOG S: -3.82
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 5