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

• ChemBase编号: 447199
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C(Cn1nccc1)C)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)C(Cn1cccn1)C
• InChI: InChI=1S/C18H23N5O3/c1-4-22-11-15-14(18(22)25)8-13(17(21-15)26-3)9-19-16(24)12(2)10-23-7-5-6-20-23/h5-8,12H,4,9-11H2,1-3H3,(H,19,24)
• InChIKey: LORAWVHYLMLMGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-ethyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-methyl-3-(1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-methyl-3-(pyrazol-1-yl)propanamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-methyl-3-(1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.94236
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5067721
• LogD (pH = 7.4): 0.50690633
• Log P: 0.5069082
• 摩尔折射率: 107.924 cm^3
• 极化性: 36.443214 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -3.01
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7