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

• ChemBase编号: 702351
• 分子式: C26H31N5O2
• 平均质量: 445.55664
• 单一同位素质量: 445.24777526
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCC)Cc1ccncc1)C(=O)NCCCc1ccccc1
• Canonical SMILES: CCCC(=O)N1CCc2c(C1)c(nn2Cc1ccncc1)C(=O)NCCCc1ccccc1
• InChI: InChI=1S/C26H31N5O2/c1-2-7-24(32)30-17-13-23-22(19-30)25(29-31(23)18-21-11-15-27-16-12-21)26(33)28-14-6-10-20-8-4-3-5-9-20/h3-5,8-9,11-12,15-16H,2,6-7,10,13-14,17-19H2,1H3,(H,28,33)
• InChIKey: IOGRXHXKQRTYMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butanoyl-N-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-butanoyl-N-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-butyryl-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: 13.989594
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6975973
• LogD (pH = 7.4): 2.8675406
• Log P: 2.8703601
• 摩尔折射率: 140.3281 cm^3
• 极化性: 48.915928 Å^3
• 极化表面积: 80.12 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: 1.62
• LOG S: -6.38
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7