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

• ChemBase编号: 845289
• 分子式: C28H29N5O
• 平均质量: 451.56276
• 单一同位素质量: 451.23721057
• SMILES: c12c(nn(c1CCN(C2)Cc1ccccc1)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccccc1)CCc1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C28H29N5O/c34-28(30-19-24-13-7-8-16-29-24)27-25-21-32(20-23-11-5-2-6-12-23)17-15-26(25)33(31-27)18-14-22-9-3-1-4-10-22/h1-13,16H,14-15,17-21H2,(H,30,34)
• InChIKey: GQKIDVSAKFZMFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-benzyl-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-benzyl-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): 2.1080787
• LogD (pH = 7.4): 3.63406
• Log P: 3.8597374
• 摩尔折射率: 146.3184 cm^3
• 极化性: 51.319675 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: 3.77
• LOG S: -6.61
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8