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

• ChemBase编号: 700595
• 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)c1c(n[nH]c1)CC)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1c[nH]nc1CC)C1CCCC1
• InChI: InChI=1S/C20H25N5O3/c1-3-16-15(10-22-24-16)18(26)21-9-12-8-14-17(23-19(12)28-2)11-25(20(14)27)13-6-4-5-7-13/h8,10,13H,3-7,9,11H2,1-2H3,(H,21,26)(H,22,24)
• InChIKey: IGYVFAFHUPFSIC-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-ethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-ethyl-1H-pyrazole-4-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-ethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.643559
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.612468
• LogD (pH = 7.4): 1.6123847
• Log P: 1.6126326
• 摩尔折射率: 105.4887 cm^3
• 极化性: 39.11092 Å^3
• 极化表面积: 100.21 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: 2
• Log P: 1.96
• LOG S: -3.67
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 6