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

• ChemBase编号: 339883
• 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)c1n(ncc1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1ccnn1C)C1CCCC1
• InChI: InChI=1S/C19H23N5O3/c1-23-16(7-8-21-23)17(25)20-10-12-9-14-15(22-18(12)27-2)11-24(19(14)26)13-5-3-4-6-13/h7-9,13H,3-6,10-11H2,1-2H3,(H,20,25)
• InChIKey: BPHJDPYGTYOJLR-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)-1-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)-2-methylpyrazole-3-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.810013
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8243865
• LogD (pH = 7.4): 0.8244034
• Log P: 0.8244038
• 摩尔折射率: 111.3638 cm^3
• 极化性: 37.28019 Å^3
• 极化表面积: 89.35 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: 1
• Log P: 0.2
• LOG S: -3.37
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5