5-[2-(2-fluorophenyl)benzoyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 538247
• 分子式: C28H33FN4O3
• 平均质量: 492.5850232
• 单一同位素质量: 492.25366916
• SMILES: c12c(nn(c1CCN(C(=O)c1c(c3c(F)cccc3)cccc1)C2)CCC(C)C)C(=O)NCCOC
• Canonical SMILES: COCCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccccc1c1ccccc1F)CCC(C)C
• InChI: InChI=1S/C28H33FN4O3/c1-19(2)12-16-33-25-13-15-32(18-23(25)26(31-33)27(34)30-14-17-36-3)28(35)22-10-5-4-8-20(22)21-9-6-7-11-24(21)29/h4-11,19H,12-18H2,1-3H3,(H,30,34)
• InChIKey: DZWINJMYKQOIQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(2-fluorophenyl)benzoyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[2-(2-fluorophenyl)benzoyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[(2'-fluoro-2-biphenylyl)carbonyl]-N-(2-methoxyethyl)-1-(3-methylbutyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.966836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9687955
• LogD (pH = 7.4): 3.968796
• Log P: 3.9687963
• 摩尔折射率: 150.1647 cm^3
• 极化性: 53.14414 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.34
• LOG S: -7.27
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7