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

• ChemBase编号: 748800
• 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)C(C)(C)C)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)C(C)(C)C)CCc1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C26H31N5O2/c1-26(2,3)25(33)30-15-13-22-21(18-30)23(24(32)28-17-20-11-7-8-14-27-20)29-31(22)16-12-19-9-5-4-6-10-19/h4-11,14H,12-13,15-18H2,1-3H3,(H,28,32)
• InChIKey: CEYARWFMPUHAFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.839122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1437254
• LogD (pH = 7.4): 3.1614637
• Log P: 3.1616952
• 摩尔折射率: 139.6794 cm^3
• 极化性: 48.83943 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: 1.62
• LOG S: -6.2
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7