N-ethyl-1-[(3-methoxyphenyl)methyl]-5-(pyridine-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 837527
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ncccc1)Cc1cc(OC)ccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccccn1)Cc1cccc(c1)OC
• InChI: InChI=1S/C23H25N5O3/c1-3-24-22(29)21-18-15-27(23(30)19-9-4-5-11-25-19)12-10-20(18)28(26-21)14-16-7-6-8-17(13-16)31-2/h4-9,11,13H,3,10,12,14-15H2,1-2H3,(H,24,29)
• InChIKey: UMVCHBYTVHJHAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[(3-methoxyphenyl)methyl]-5-(pyridine-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: N-ethyl-1-[(3-methoxyphenyl)methyl]-5-(pyridine-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: N-ethyl-1-(3-methoxybenzyl)-5-(2-pyridinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.993438
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7066981
• LogD (pH = 7.4): 1.7067137
• Log P: 1.7067139
• 摩尔折射率: 128.6419 cm^3
• 极化性: 43.878883 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 1.36
• LOG S: -5.5
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4