1-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethan-1-one

• ChemBase编号: 465536
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: c12c([nH]nc2CC)CCN(C1)C(=O)Cc1cn2c(ncn2)nc1
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)C(=O)Cc1cnc2n(c1)ncn2
• InChI: InChI=1S/C15H17N7O/c1-2-12-11-8-21(4-3-13(11)20-19-12)14(23)5-10-6-16-15-17-9-18-22(15)7-10/h6-7,9H,2-5,8H2,1H3,(H,19,20)
• InChIKey: CBKRCGOXZCGNLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethan-1-one
• IUPAC传统名: 1-{3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-2-{[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}ethanone
• 别名: 6-[2-(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-2-oxoethyl][1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• Acid pKa: 14.468934
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08183774
• LogD (pH = 7.4): 0.082453795
• Log P: 0.082461685
• 摩尔折射率: 97.344 cm^3
• 极化性: 31.252993 Å^3
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.81
• LOG S: -2.16
• 极化表面积: 92.07 Å^2
• 可自由旋转的化学键: 3