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

• ChemBase编号: 553016
• 分子式: C26H27FN4O2
• 平均质量: 446.5165832
• 单一同位素质量: 446.21180434
• SMILES: c1(c2c(n(n1)CC)CCN(C(=O)c1c(c3c(F)cccc3)cccc1)C2)C(=O)N1CCCC1
• Canonical SMILES: CCn1nc(c2c1CCN(C2)C(=O)c1ccccc1c1ccccc1F)C(=O)N1CCCC1
• InChI: InChI=1S/C26H27FN4O2/c1-2-31-23-13-16-30(17-21(23)24(28-31)26(33)29-14-7-8-15-29)25(32)20-11-4-3-9-18(20)19-10-5-6-12-22(19)27/h3-6,9-12H,2,7-8,13-17H2,1H3
• InChIKey: FXFLCOGYIWZBAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3911343
• LogD (pH = 7.4): 3.391135
• Log P: 3.391135
• 摩尔折射率: 137.8853 cm^3
• 极化性: 48.037785 Å^3
• 极化表面积: 58.44 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: 4
• 质子供体: 0
• Log P: 3.15
• LOG S: -6.14
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3