6-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 442377
• 分子式: C14H14N4O
• 平均质量: 254.28716
• 单一同位素质量: 254.11676109
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1n[nH]c2c1CCC2
• Canonical SMILES: O=C1N(Cc2n[nH]c3c2CCC3)Cc2c1cccn2
• InChI: InChI=1S/C14H14N4O/c19-14-10-4-2-6-15-12(10)7-18(14)8-13-9-3-1-5-11(9)16-17-13/h2,4,6H,1,3,5,7-8H2,(H,16,17)
• InChIKey: ABKHLTVWOXIKNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.9475975
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7674773
• LogD (pH = 7.4): 0.76816434
• Log P: 0.7681732
• 摩尔折射率: 71.4958 cm^3
• 极化性: 26.268768 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.24
• LOG S: -2.57
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 2