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

• ChemBase编号: 487831
• 分子式: C16H19N5O3
• 平均质量: 329.35376
• 单一同位素质量: 329.14878949
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1[nH]nc(c1)C)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1[nH]nc(c1)C
• InChI: InChI=1S/C16H19N5O3/c1-4-21-8-13-11(16(21)23)6-10(15(18-13)24-3)7-17-14(22)12-5-9(2)19-20-12/h5-6H,4,7-8H2,1-3H3,(H,17,22)(H,19,20)
• InChIKey: MWWGMFMMHFISHM-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)-3-methyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-5-methyl-2H-pyrazole-3-carboxamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.87192
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.16598561
• LogD (pH = 7.4): -0.16722497
• Log P: -0.16579601
• 摩尔折射率: 89.0747 cm^3
• 极化性: 32.50466 Å^3
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.49
• LOG S: -2.49
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 5