1-{5-[(2,6-difluorophenyl)methyl]-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidine

• ChemBase编号: 588072
• 分子式: C20H24F2N4O
• 平均质量: 374.4275664
• 单一同位素质量: 374.19181785
• SMILES: c1(c2c(n(n1)CC)CCN(C2)Cc1c(F)cccc1F)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)Cc1c(F)cccc1F)C(=O)N1CCCC1
• InChI: InChI=1S/C20H24F2N4O/c1-2-26-18-8-11-24(12-14-16(21)6-5-7-17(14)22)13-15(18)19(23-26)20(27)25-9-3-4-10-25/h5-7H,2-4,8-13H2,1H3
• InChIKey: FPBZGQKVEJAKKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(2,6-difluorophenyl)methyl]-1-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidine
• IUPAC传统名: 1-{5-[(2,6-difluorophenyl)methyl]-1-ethyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carbonyl}pyrrolidine
• 别名: 5-(2,6-difluorobenzyl)-1-ethyl-3-(1-pyrrolidinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.34
• LOG S: -3.94
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4

JChem

• LogD (pH = 5.5): 2.121852
• LogD (pH = 7.4): 2.5215678
• Log P: 2.530016
• 摩尔折射率: 112.6364 cm^3
• 极化性: 37.272293 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0