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

• ChemBase编号: 389651
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: c1(c(n(nc1)CC)C)C(=O)NCc1cc2C(=O)N(Cc2nc1OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1cnn(c1C)CC
• InChI: InChI=1S/C18H23N5O3/c1-5-22-10-15-13(18(22)25)7-12(17(21-15)26-4)8-19-16(24)14-9-20-23(6-2)11(14)3/h7,9H,5-6,8,10H2,1-4H3,(H,19,24)
• InChIKey: UBBXBWFSNLTKTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.450482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.46283147
• LogD (pH = 7.4): 0.4628771
• Log P: 0.46287805
• 摩尔折射率: 109.72 cm^3
• 极化性: 36.087074 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: 0.84
• LOG S: -2.52
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6