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

• ChemBase编号: 790924
• 分子式: C25H29N5O3
• 平均质量: 447.52946
• 单一同位素质量: 447.22703981
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(NC(=O)C)cc1)CCO)C(=O)NCc1ccccc1
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1ccc(cc1)NC(=O)C)C(=O)NCc1ccccc1
• InChI: InChI=1S/C25H29N5O3/c1-18(32)27-21-9-7-20(8-10-21)16-29-12-11-23-22(17-29)24(28-30(23)13-14-31)25(33)26-15-19-5-3-2-4-6-19/h2-10,31H,11-17H2,1H3,(H,26,33)(H,27,32)
• InChIKey: PRNQMJYHRHSICH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-[(4-acetamidophenyl)methyl]-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-benzyl-5-[(4-acetamidophenyl)methyl]-1-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-[4-(acetylamino)benzyl]-N-benzyl-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: 13.8826
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.01780214
• LogD (pH = 7.4): 1.3839157
• Log P: 1.5304121
• 摩尔折射率: 140.7852 cm^3
• 极化性: 48.18939 Å^3
• 极化表面积: 99.49 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: 3
• Log P: 1.49
• LOG S: -4.91
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 8