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

• ChemBase编号: 731899
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: c12c(nn(c1CCN(C2)CC(C)C)Cc1ccncc1)C(=O)NCCCc1ccccc1
• Canonical SMILES: CC(CN1CCc2c(C1)c(nn2Cc1ccncc1)C(=O)NCCCc1ccccc1)C
• InChI: InChI=1S/C26H33N5O/c1-20(2)17-30-16-12-24-23(19-30)25(29-31(24)18-22-10-14-27-15-11-22)26(32)28-13-6-9-21-7-4-3-5-8-21/h3-5,7-8,10-11,14-15,20H,6,9,12-13,16-19H2,1-2H3,(H,28,32)
• InChIKey: YCPKIVWFFLHZND-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.106312
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1573827
• LogD (pH = 7.4): 3.0776837
• Log P: 3.7426643
• 摩尔折射率: 140.5732 cm^3
• 极化性: 49.163517 Å^3
• 极化表面积: 63.05 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: 3.42
• LOG S: -6.16
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8