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

• ChemBase编号: 756699
• 分子式: C27H33N5O2
• 平均质量: 459.58322
• 单一同位素质量: 459.26342532
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(C)(C)C)Cc1ccncc1)C(=O)NCCCc1ccccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)C(C)(C)C)Cc1ccncc1)NCCCc1ccccc1
• InChI: InChI=1S/C27H33N5O2/c1-27(2,3)26(34)31-17-13-23-22(19-31)24(30-32(23)18-21-11-15-28-16-12-21)25(33)29-14-7-10-20-8-5-4-6-9-20/h4-6,8-9,11-12,15-16H,7,10,13-14,17-19H2,1-3H3,(H,29,33)
• InChIKey: HGGWKGQRZVGIQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,2-dimethylpropanoyl)-N-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2,2-dimethylpropanoyl)-N-(3-phenylpropyl)-1-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(2,2-dimethylpropanoyl)-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: 13.989593
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3520288
• LogD (pH = 7.4): 3.5219724
• Log P: 3.524792
• 摩尔折射率: 144.8026 cm^3
• 极化性: 50.757267 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 1.79
• LOG S: -6.2
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 8