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

• ChemBase编号: 343553
• 分子式: C26H30N4O3
• 平均质量: 446.5414
• 单一同位素质量: 446.23179084
• SMILES: c12c(nn(c1CCN(C2)Cc1cc2c(OCC2)cc1)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1ccc2c(c1)CCO2)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C26H30N4O3/c1-18(20-5-3-2-4-6-20)27-26(32)25-22-17-29(11-9-23(22)30(28-25)12-13-31)16-19-7-8-24-21(15-19)10-14-33-24/h2-8,15,18,31H,9-14,16-17H2,1H3,(H,27,32)
• InChIKey: NKUSLXJXJNSOEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.166892
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1151631
• LogD (pH = 7.4): 2.4554982
• Log P: 2.591494
• 摩尔折射率: 140.1138 cm^3
• 极化性: 48.699127 Å^3
• 极化表面积: 79.62 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: 6
• 质子供体: 2
• Log P: 2.84
• LOG S: -5.24
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7