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

• ChemBase编号: 746760
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: c12c(nn(c1CCN(C2)C1CCSC1)CCO)C(=O)NC(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)C1CSCC1)C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C21H28N4O2S/c1-15(16-5-3-2-4-6-16)22-21(27)20-18-13-24(17-8-12-28-14-17)9-7-19(18)25(23-20)10-11-26/h2-6,15,17,26H,7-14H2,1H3,(H,22,27)
• InChIKey: ZVIORDLEXNPPAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.166898
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.37221605
• LogD (pH = 7.4): 1.2661407
• Log P: 1.6215967
• 摩尔折射率: 125.4701 cm^3
• 极化性: 43.416527 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: 1.45
• LOG S: -4.74
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6