6-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase编号: 451912
• 分子式: C16H20N4O
• 平均质量: 284.3562
• 单一同位素质量: 284.16371128
• SMILES: n1n(c(c(c1C)CCN1C(=O)c2c(C1)nccc2)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCN1Cc2c(C1=O)cccn2)C
• InChI: InChI=1S/C16H20N4O/c1-4-20-12(3)13(11(2)18-20)7-9-19-10-15-14(16(19)21)6-5-8-17-15/h5-6,8H,4,7,9-10H2,1-3H3
• InChIKey: SIWRIMKYLAJHRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC传统名: 6-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• 别名: 6-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.985043
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0120746
• LogD (pH = 7.4): 1.0149618
• Log P: 1.0149988
• 摩尔折射率: 93.5661 cm^3
• 极化性: 30.58623 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.77
• LOG S: -1.93
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4