N-benzyl-1-(2-hydroxyethyl)-5-[(3-hydroxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 839780
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(O)ccc1)CCO)C(=O)NCc1ccccc1
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1cccc(c1)O)C(=O)NCc1ccccc1
• InChI: InChI=1S/C23H26N4O3/c28-12-11-27-21-9-10-26(15-18-7-4-8-19(29)13-18)16-20(21)22(25-27)23(30)24-14-17-5-2-1-3-6-17/h1-8,13,28-29H,9-12,14-16H2,(H,24,30)
• InChIKey: BQBVDPUGADSULK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.417155
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.8038631
• LogD (pH = 7.4): 1.9124814
• Log P: 1.9891363
• 摩尔折射率: 127.9031 cm^3
• 极化性: 43.91213 Å^3
• 极化表面积: 90.62 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: 6
• 质子供体: 3
• Log P: 1.81
• LOG S: -4.16
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 7