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

• ChemBase编号: 367702
• 分子式: C25H28N4O4
• 平均质量: 448.51422
• 单一同位素质量: 448.2110554
• SMILES: c12c(nn(c1CCN(C2)Cc1c2OCOc2ccc1)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1cccc2c1OCO2)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C25H28N4O4/c1-17(18-6-3-2-4-7-18)26-25(31)23-20-15-28(11-10-21(20)29(27-23)12-13-30)14-19-8-5-9-22-24(19)33-16-32-22/h2-9,17,30H,10-16H2,1H3,(H,26,31)
• InChIKey: QFIXSJQYBJDRRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2H-1,3-benzodioxol-4-ylmethyl)-1-(2-hydroxyethyl)-N-(1-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(2H-1,3-benzodioxol-4-ylmethyl)-1-(2-hydroxyethyl)-N-(1-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(1,3-benzodioxol-4-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: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.318288
• LogD (pH = 7.4): 2.2841318
• Log P: 2.3325102
• 摩尔折射率: 136.1079 cm^3
• 极化性: 47.622303 Å^3
• 极化表面积: 88.85 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: 7
• 质子供体: 2
• Log P: 2.35
• LOG S: -4.5
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 7