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

• ChemBase编号: 765438
• 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(n1nccc1)CC)OC)CC
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1cc2c(nc1OC)CN(C2=O)CC
• InChI: InChI=1S/C18H23N5O3/c1-4-15(23-8-6-7-20-23)16(24)19-10-12-9-13-14(21-17(12)26-3)11-22(5-2)18(13)25/h6-9,15H,4-5,10-11H2,1-3H3,(H,19,24)
• InChIKey: JNHAIJQETJCJLU-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-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(pyrazol-1-yl)butanamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.461609
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.81808937
• LogD (pH = 7.4): 0.8181941
• Log P: 0.8181958
• 摩尔折射率: 107.668 cm^3
• 极化性: 36.442654 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: 0.34
• LOG S: -3.41
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7