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

• ChemBase编号: 407709
• 分子式: C28H27F2N5O
• 平均质量: 487.5436864
• 单一同位素质量: 487.21836695
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(c(cc1)F)F)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccc(c(c1)F)F)CCc1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C28H27F2N5O/c29-24-10-9-21(16-25(24)30)18-34-14-12-26-23(19-34)27(28(36)32-17-22-8-4-5-13-31-22)33-35(26)15-11-20-6-2-1-3-7-20/h1-10,13,16H,11-12,14-15,17-19H2,(H,32,36)
• InChIKey: AJNLZDPBXSEZBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,4-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-[(3,4-difluorophenyl)methyl]-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(3,4-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): 3.4739838
• LogD (pH = 7.4): 4.126165
• Log P: 4.1451416
• 摩尔折射率: 146.7512 cm^3
• 极化性: 50.625637 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: 3.98
• LOG S: -7.32
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8