N-benzyl-1-(2-hydroxyethyl)-5-{[4-(propan-2-yloxy)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 345877
• 分子式: C26H32N4O3
• 平均质量: 448.55728
• 单一同位素质量: 448.2474409
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(OC(C)C)cc1)CCO)C(=O)NCc1ccccc1
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1ccc(cc1)OC(C)C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C26H32N4O3/c1-19(2)33-22-10-8-21(9-11-22)17-29-13-12-24-23(18-29)25(28-30(24)14-15-31)26(32)27-16-20-6-4-3-5-7-20/h3-11,19,31H,12-18H2,1-2H3,(H,27,32)
• InChIKey: NNZAGDWBRPGKSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-(2-hydroxyethyl)-5-{[4-(propan-2-yloxy)phenyl]methyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-benzyl-1-(2-hydroxyethyl)-5-[(4-isopropoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-benzyl-1-(2-hydroxyethyl)-5-(4-isopropoxybenzyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.061032
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4945517
• LogD (pH = 7.4): 2.7890418
• Log P: 2.9084134
• 摩尔折射率: 141.5528 cm^3
• 极化性: 49.505722 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.23
• LOG S: -5.35
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8