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

• ChemBase编号: 683024
• 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)c1cn(nc1)CC)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1cnn(c1)CC)C1CCCC1
• InChI: InChI=1S/C20H25N5O3/c1-3-24-11-14(10-22-24)18(26)21-9-13-8-16-17(23-19(13)28-2)12-25(20(16)27)15-6-4-5-7-15/h8,10-11,15H,3-7,9,12H2,1-2H3,(H,21,26)
• InChIKey: MKLPNDDKVRQNDX-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-4-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1-ethylpyrazole-4-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-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.172262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2611957
• LogD (pH = 7.4): 1.2612097
• Log P: 1.2612107
• 摩尔折射率: 116.2349 cm^3
• 极化性: 39.1104 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: 1.35
• LOG S: -3.15
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6