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

• ChemBase编号: 653636
• 分子式: C27H29N5O2S
• 平均质量: 487.61646
• 单一同位素质量: 487.20419619
• SMILES: c12c(nn(c1CCN(C2)Cc1sc(nc1)c1ccccc1)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1cnc(s1)c1ccccc1)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C27H29N5O2S/c1-19(20-8-4-2-5-9-20)29-26(34)25-23-18-31(13-12-24(23)32(30-25)14-15-33)17-22-16-28-27(35-22)21-10-6-3-7-11-21/h2-11,16,19,33H,12-15,17-18H2,1H3,(H,29,34)
• InChIKey: RMHXWUBADHWAGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.166888
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1588402
• LogD (pH = 7.4): 3.4173667
• Log P: 3.5252793
• 摩尔折射率: 160.4351 cm^3
• 极化性: 53.198822 Å^3
• 极化表面积: 83.28 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: 6
• 质子供体: 2
• Log P: 3.46
• LOG S: -6.33
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 8