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

• ChemBase编号: 548960
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)Cn1ncnc1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)Cn1cncn1)C1CCCC1
• InChI: InChI=1S/C18H22N6O3/c1-27-17-12(7-20-16(25)9-23-11-19-10-21-23)6-14-15(22-17)8-24(18(14)26)13-4-2-3-5-13/h6,10-11,13H,2-5,7-9H2,1H3,(H,20,25)
• InChIKey: DVOGUGFXZYJEQA-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-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(1,2,4-triazol-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-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.833023
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.038076814
• LogD (pH = 7.4): 0.038280673
• Log P: 0.03828343
• 摩尔折射率: 109.4888 cm^3
• 极化性: 36.714165 Å^3
• 极化表面积: 102.24 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: -0.65
• LOG S: -2.66
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 6