N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-(1H-pyrazol-1-yl)propanamide

• ChemBase编号: 376790
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CCn1nccc1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CCn1cccn1)C1CCCC1
• InChI: InChI=1S/C20H25N5O3/c1-28-19-14(12-21-18(26)7-10-24-9-4-8-22-24)11-16-17(23-19)13-25(20(16)27)15-5-2-3-6-15/h4,8-9,11,15H,2-3,5-7,10,12-13H2,1H3,(H,21,26)
• InChIKey: NXBFQOMNZFDQFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-(1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-(pyrazol-1-yl)propanamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-(1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.943206
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9616789
• LogD (pH = 7.4): 0.961814
• Log P: 0.96181583
• 摩尔折射率: 115.0141 cm^3
• 极化性: 39.392227 Å^3
• 极化表面积: 89.35 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: 5
• 质子供体: 1
• Log P: 0.5
• LOG S: -2.42
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7