3-(2,4-difluorophenyl)-5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 584651
• 分子式: C21H19F2N3O
• 平均质量: 367.3918664
• 单一同位素质量: 367.14961868
• SMILES: c12c(n[nH]c1CCN(C2)Cc1cc2c(OCC2)cc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]c2c1CN(CC2)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C21H19F2N3O/c22-15-2-3-16(18(23)10-15)21-17-12-26(7-5-19(17)24-25-21)11-13-1-4-20-14(9-13)6-8-27-20/h1-4,9-10H,5-8,11-12H2,(H,24,25)
• InChIKey: GHJAVUCFUJNWCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,4-difluorophenyl)-5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(2,4-difluorophenyl)-5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(2,4-difluorophenyl)-5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.097249
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9133488
• LogD (pH = 7.4): 3.5380578
• Log P: 3.8751848
• 摩尔折射率: 101.168 cm^3
• 极化性: 38.616657 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.4
• LOG S: -4.62
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3