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

• ChemBase编号: 755014
• 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)c1nn(c(c1)C)CC)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1cc(n(n1)CC)C
• InChI: InChI=1S/C18H23N5O3/c1-5-22-10-15-13(18(22)25)8-12(17(20-15)26-4)9-19-16(24)14-7-11(3)23(6-2)21-14/h7-8H,5-6,9-10H2,1-4H3,(H,19,24)
• InChIKey: UAUFXFWTRGWCQW-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-3-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-3-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-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.7410145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8487225
• LogD (pH = 7.4): 0.8487281
• Log P: 0.84872836
• 摩尔折射率: 109.348 cm^3
• 极化性: 36.09057 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: 0.22
• LOG S: -3.3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6