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

• ChemBase编号: 494898
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NCc1cc2C(=O)N(Cc2nc1OC)CC
• Canonical SMILES: CCN1Cc2c(C1=O)cc(c(n2)OC)CNC(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C18H21N5O3/c1-3-23-9-14-12(18(23)25)7-10(17(20-14)26-2)8-19-16(24)15-11-5-4-6-13(11)21-22-15/h7H,3-6,8-9H2,1-2H3,(H,19,24)(H,21,22)
• InChIKey: FIHBHXKFNHCIIX-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)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC传统名: N-({6-ethyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• 别名: N-[(6-ethyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.973515
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.94045615
• LogD (pH = 7.4): 0.94046104
• Log P: 0.94046223
• 摩尔折射率: 97.1464 cm^3
• 极化性: 35.37863 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: 0.17
• LOG S: -3.25
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 5