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

• ChemBase编号: 587670
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(n(nc(c1)C)C)C(=O)NCc1cc2C(=O)N(Cc2nc1OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1cc(nn1C)C)C1CCCC1
• InChI: InChI=1S/C20H25N5O3/c1-12-8-17(24(2)23-12)18(26)21-10-13-9-15-16(22-19(13)28-3)11-25(20(15)27)14-6-4-5-7-14/h8-9,14H,4-7,10-11H2,1-3H3,(H,21,26)
• InChIKey: VNCUGPCHALQEDE-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)-1,3-dimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2,5-dimethylpyrazole-3-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-1,3-dimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.814052
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9556478
• LogD (pH = 7.4): 0.9557722
• Log P: 0.95577395
• 摩尔折射率: 115.9553 cm^3
• 极化性: 39.034794 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: 0.66
• LOG S: -2.56
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 5