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

• ChemBase编号: 759372
• 分子式: C28H35N5O2
• 平均质量: 473.6098
• 单一同位素质量: 473.27907539
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccc(C(C)(C)C)cc1)CC(C)C)C(=O)NCc1cnccc1
• Canonical SMILES: CC(Cn1nc(c2c1CCN(C2)C(=O)c1ccc(cc1)C(C)(C)C)C(=O)NCc1cccnc1)C
• InChI: InChI=1S/C28H35N5O2/c1-19(2)17-33-24-12-14-32(27(35)21-8-10-22(11-9-21)28(3,4)5)18-23(24)25(31-33)26(34)30-16-20-7-6-13-29-15-20/h6-11,13,15,19H,12,14,16-18H2,1-5H3,(H,30,34)
• InChIKey: XZOICTUCFPDMAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-tert-butylbenzoyl)-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(4-tert-butylbenzoyl)-1-(2-methylpropyl)-N-(pyridin-3-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(4-tert-butylbenzoyl)-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: 13.903116
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8385582
• LogD (pH = 7.4): 3.9100728
• Log P: 3.9110863
• 摩尔折射率: 150.2122 cm^3
• 极化性: 52.300755 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.0
• LOG S: -7.47
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6