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

• ChemBase编号: 623624
• 分子式: C27H27N5O3
• 平均质量: 469.53498
• 单一同位素质量: 469.21138975
• SMILES: c12c(nn(c1CCN(C(=O)c1cocc1)C2)Cc1ccncc1)C(=O)NCCCc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2Cc1ccncc1)C(=O)NCCCc1ccccc1)c1ccoc1
• InChI: InChI=1S/C27H27N5O3/c33-26(29-12-4-7-20-5-2-1-3-6-20)25-23-18-31(27(34)22-11-16-35-19-22)15-10-24(23)32(30-25)17-21-8-13-28-14-9-21/h1-3,5-6,8-9,11,13-14,16,19H,4,7,10,12,15,17-18H2,(H,29,33)
• InChIKey: SCBYSACQHQGWCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(furan-3-carbonyl)-N-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(furan-3-carbonyl)-N-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(3-furoyl)-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: 13.989511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5469127
• LogD (pH = 7.4): 2.716856
• Log P: 2.7196755
• 摩尔折射率: 144.2841 cm^3
• 极化性: 49.648262 Å^3
• 极化表面积: 93.26 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: 6
• 质子供体: 1
• Log P: 2.17
• LOG S: -6.45
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 8