5-[(2,6-difluorophenyl)methyl]-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 591299
• 分子式: C28H27F2N5O
• 平均质量: 487.5436864
• 单一同位素质量: 487.21836695
• SMILES: c12c(nn(c1CCN(C2)Cc1c(F)cccc1F)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1c(F)cccc1F)CCc1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C28H27F2N5O/c29-24-10-6-11-25(30)22(24)18-34-15-13-26-23(19-34)27(28(36)32-17-21-9-4-5-14-31-21)33-35(26)16-12-20-7-2-1-3-8-20/h1-11,14H,12-13,15-19H2,(H,32,36)
• InChIKey: VCZAUGSPSLVXFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,6-difluorophenyl)methyl]-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-[(2,6-difluorophenyl)methyl]-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(2,6-difluorobenzyl)-1-(2-phenylethyl)-N-(2-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.954987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.71023
• LogD (pH = 7.4): 4.1361814
• Log P: 4.1451416
• 摩尔折射率: 146.7512 cm^3
• 极化性: 50.627506 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.05
• LOG S: -7.07
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8