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)propanamide

• ChemBase编号: 380825
• 分子式: C19H24N6O3
• 平均质量: 384.43226
• 单一同位素质量: 384.19098866
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C(n1ncnc1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C(n1cncn1)C)C1CCCC1
• InChI: InChI=1S/C19H24N6O3/c1-12(25-11-20-10-22-25)17(26)21-8-13-7-15-16(23-18(13)28-2)9-24(19(15)27)14-5-3-4-6-14/h7,10-12,14H,3-6,8-9H2,1-2H3,(H,21,26)
• InChIKey: WWHXNYJGCMNLGG-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)propanamide
• 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)propanamide
• 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)propanamide

理论计算性质

JChem

• Acid pKa: 13.390514
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.60685414
• LogD (pH = 7.4): 0.6070448
• Log P: 0.6070477
• 摩尔折射率: 113.9827 cm^3
• 极化性: 38.543594 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: -0.3
• LOG S: -3.06
• 极化表面积: 102.24 Å^2
• 可自由旋转的化学键: 6