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

• ChemBase编号: 541013
• 分子式: C18H21N5O3
• 平均质量: 355.39104
• 单一同位素质量: 355.16443956
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1n[nH]cc1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1n[nH]cc1)C1CCCC1
• InChI: InChI=1S/C18H21N5O3/c1-26-17-11(9-19-16(24)14-6-7-20-22-14)8-13-15(21-17)10-23(18(13)25)12-4-2-3-5-12/h6-8,12H,2-5,9-10H2,1H3,(H,19,24)(H,20,22)
• InChIKey: SAJPSJLKLLBWQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-1H-pyrazole-3-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.423651
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1665217
• LogD (pH = 7.4): 1.162514
• Log P: 1.166577
• 摩尔折射率: 95.8983 cm^3
• 极化性: 35.529213 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: 0.02
• LOG S: -3.12
• 极化表面积: 100.21 Å^2
• 可自由旋转的化学键: 5