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

• ChemBase编号: 605234
• 分子式: C14H17N7O3
• 平均质量: 331.32988
• 单一同位素质量: 331.13928744
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)Cn1nncn1)OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)Cn1nncn1
• InChI: InChI=1S/C14H17N7O3/c1-3-20-6-11-10(14(20)23)4-9(13(18-11)24-2)5-15-12(22)7-21-17-8-16-19-21/h4,8H,3,5-7H2,1-2H3,(H,15,22)
• InChIKey: ZSLFTOJDZHZJQE-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-(2H-1,2,3,4-tetrazol-2-yl)acetamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(1,2,3,4-tetrazol-2-yl)acetamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-(2H-tetrazol-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.199659
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.81783426
• LogD (pH = 7.4): -0.81783295
• Log P: -0.8178323
• 摩尔折射率: 96.9138 cm^3
• 极化性: 31.127192 Å^3
• 极化表面积: 115.13 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: 7
• 质子供体: 1
• Log P: -0.64
• LOG S: -2.38
• 极化表面积: 115.13 Å^2
• 可自由旋转的化学键: 6