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

• ChemBase编号: 523126
• 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)c1[nH]nc(c1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1[nH]nc(c1)C)C1CCCC1
• InChI: InChI=1S/C19H23N5O3/c1-11-7-15(23-22-11)17(25)20-9-12-8-14-16(21-18(12)27-2)10-24(19(14)26)13-5-3-4-6-13/h7-8,13H,3-6,9-10H2,1-2H3,(H,20,25)(H,22,23)
• InChIKey: RHEPUOKZXHYWHE-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-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-5-methyl-2H-pyrazole-3-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.871919
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.8319083
• LogD (pH = 7.4): 0.8306689
• Log P: 0.8320979
• 摩尔折射率: 100.7393 cm^3
• 极化性: 37.280697 Å^3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.48
• LOG S: -2.3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 5