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

• ChemBase编号: 584988
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)c1nnccc1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)c1cccnn1)C1CCCC1
• InChI: InChI=1S/C19H21N5O3/c1-27-18-12(10-20-17(25)15-7-4-8-21-23-15)9-14-16(22-18)11-24(19(14)26)13-5-2-3-6-13/h4,7-9,13H,2-3,5-6,10-11H2,1H3,(H,20,25)
• InChIKey: FJQIVIDYBZBJRI-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)pyridazine-3-carboxamide
• IUPAC传统名: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)pyridazine-3-carboxamide
• 别名: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]pyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.313665
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6649469
• LogD (pH = 7.4): 0.66495
• Log P: 0.66495055
• 摩尔折射率: 99.9173 cm^3
• 极化性: 36.92542 Å^3
• 极化表面积: 97.31 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: 6
• 质子供体: 1
• Log P: 0.4
• LOG S: -2.22
• 极化表面积: 97.31 Å^2
• 可自由旋转的化学键: 5