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

• ChemBase编号: 318816
• 分子式: C27H35N5O2
• 平均质量: 461.5991
• 单一同位素质量: 461.27907539
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(N(CC)CC)cc1)CCO)C(=O)NCc1ccccc1
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1ccc(cc1)N(CC)CC)C(=O)NCc1ccccc1
• InChI: InChI=1S/C27H35N5O2/c1-3-31(4-2)23-12-10-22(11-13-23)19-30-15-14-25-24(20-30)26(29-32(25)16-17-33)27(34)28-18-21-8-6-5-7-9-21/h5-13,33H,3-4,14-20H2,1-2H3,(H,28,34)
• InChIKey: YAPRJLRCOOWVTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-{[4-(diethylamino)phenyl]methyl}-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-benzyl-5-{[4-(diethylamino)phenyl]methyl}-1-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-benzyl-5-[4-(diethylamino)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: 14.061032
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.2496525
• LogD (pH = 7.4): 2.8784118
• Log P: 3.1143615
• 摩尔折射率: 149.848 cm^3
• 极化性: 51.81257 Å^3
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.7
• LOG S: -5.78
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 7