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

• ChemBase编号: 786410
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c12c(nn(c1CCN(C2)C(C)C)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C(C)C)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C20H28N4O2/c1-14(2)23-10-9-18-17(13-23)19(22-24(18)11-12-25)20(26)21-15(3)16-7-5-4-6-8-16/h4-8,14-15,25H,9-13H2,1-3H3,(H,21,26)
• InChIKey: ZRAASVCUTCFNID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-hydroxyethyl)-N-(1-phenylethyl)-5-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-(2-hydroxyethyl)-5-isopropyl-N-(1-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-(2-hydroxyethyl)-5-isopropyl-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: 14.166905
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.30737332
• LogD (pH = 7.4): 1.3592893
• Log P: 1.7581866
• 摩尔折射率: 114.8958 cm^3
• 极化性: 39.238792 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.63
• LOG S: -3.89
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5