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

• ChemBase编号: 374830
• 分子式: C26H27N5O3
• 平均质量: 457.52428
• 单一同位素质量: 457.21138975
• SMILES: c12c(nn(c1CCN(C(=O)c1oc3c(c1)cccc3)C2)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1cc2c(o1)cccc2)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C26H27N5O3/c1-17(2)15-31-21-9-11-30(26(33)23-12-19-7-3-4-8-22(19)34-23)16-20(21)24(29-31)25(32)28-14-18-6-5-10-27-13-18/h3-8,10,12-13,17H,9,11,14-16H2,1-2H3,(H,28,32)
• InChIKey: JXUGYRFICASKLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.903108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3726265
• LogD (pH = 7.4): 2.444141
• Log P: 2.4451547
• 摩尔折射率: 140.2649 cm^3
• 极化性: 49.40195 Å^3
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.74
• LOG S: -6.87
• 极化表面积: 93.26 Å^2
• 可自由旋转的化学键: 5