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

• ChemBase编号: 596510
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1n(ncc1)CC)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1ccnn1CC)C1CCCC1
• InChI: InChI=1S/C20H25N5O3/c1-3-25-17(8-9-22-25)18(26)21-11-13-10-15-16(23-19(13)28-2)12-24(20(15)27)14-6-4-5-7-14/h8-10,14H,3-7,11-12H2,1-2H3,(H,21,26)
• InChIKey: RJBDSFDTSCCYKV-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-ethyl-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-ethylpyrazole-3-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-1-ethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.803644
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1811954
• LogD (pH = 7.4): 1.1812114
• Log P: 1.1812117
• 摩尔折射率: 116.1124 cm^3
• 极化性: 39.111946 Å^3
• 极化表面积: 89.35 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: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.62
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6