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

• ChemBase编号: 512163
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)Cn1nccc1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)Cn1cccn1)C1CCCC1
• InChI: InChI=1S/C19H23N5O3/c1-27-18-13(10-20-17(25)12-23-8-4-7-21-23)9-15-16(22-18)11-24(19(15)26)14-5-2-3-6-14/h4,7-9,14H,2-3,5-6,10-12H2,1H3,(H,20,25)
• InChIKey: DBZYYRQPHFGNNX-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)acetamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(pyrazol-1-yl)acetamide
• 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)acetamide

理论计算性质

JChem

• Acid pKa: 13.875877
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7246887
• LogD (pH = 7.4): 0.7248015
• Log P: 0.7248031
• 摩尔折射率: 110.3147 cm^3
• 极化性: 37.558826 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: 0.43
• LOG S: -2.26
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6