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

• ChemBase编号: 457188
• 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)C(n1nccc1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C(n1cccn1)C)C1CCCC1
• InChI: InChI=1S/C20H25N5O3/c1-13(25-9-5-8-22-25)18(26)21-11-14-10-16-17(23-19(14)28-2)12-24(20(16)27)15-6-3-4-7-15/h5,8-10,13,15H,3-4,6-7,11-12H2,1-2H3,(H,21,26)
• InChIKey: PQJSTUVSRADHPN-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)-2-(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)-2-(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]-2-(1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.498994
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2934602
• LogD (pH = 7.4): 1.2935656
• Log P: 1.2935673
• 摩尔折射率: 114.8086 cm^3
• 极化性: 39.391666 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: 5
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.66
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6