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

• ChemBase编号: 562965
• 分子式: C26H33N5O
• 平均质量: 431.57312
• 单一同位素质量: 431.2685107
• SMILES: c12c(nn(c1CCN(C2)C(CC)C)Cc1ccncc1)C(=O)NCCCc1ccccc1
• Canonical SMILES: CCC(N1CCc2c(C1)c(nn2Cc1ccncc1)C(=O)NCCCc1ccccc1)C
• InChI: InChI=1S/C26H33N5O/c1-3-20(2)30-17-13-24-23(19-30)25(29-31(24)18-22-11-15-27-16-12-22)26(32)28-14-7-10-21-8-5-4-6-9-21/h4-6,8-9,11-12,15-16,20H,3,7,10,13-14,17-19H2,1-2H3,(H,28,32)
• InChIKey: BMOGCLPIVPDREF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(butan-2-yl)-N-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)-5-(sec-butyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-sec-butyl-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: 14.106222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2723707
• LogD (pH = 7.4): 3.1820643
• Log P: 3.7942665
• 摩尔折射率: 140.5204 cm^3
• 极化性: 49.163513 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: 3.33
• LOG S: -5.97
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 8