2,5-dimethyl-3-{3-[(E)-2-phenylethenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrazine

• ChemBase编号: 715721
• 分子式: C20H21N5
• 平均质量: 331.41424
• 单一同位素质量: 331.1796957
• SMILES: c12CN(c3nc(cnc3C)C)CCc1[nH]nc2/C=C/c1ccccc1
• Canonical SMILES: Cc1cnc(c(n1)N1CCc2c(C1)c(n[nH]2)/C=C/c1ccccc1)C
• InChI: InChI=1S/C20H21N5/c1-14-12-21-15(2)20(22-14)25-11-10-19-17(13-25)18(23-24-19)9-8-16-6-4-3-5-7-16/h3-9,12H,10-11,13H2,1-2H3,(H,23,24)/b9-8+
• InChIKey: UAWBTHFTBZNJBD-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-{3-[(E)-2-phenylethenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrazine
• IUPAC传统名: 2,5-dimethyl-3-{3-[(E)-2-phenylethenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}pyrazine
• 别名: 5-(3,6-dimethylpyrazin-2-yl)-3-[(E)-2-phenylvinyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.41409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8356154
• LogD (pH = 7.4): 2.836479
• Log P: 2.8364902
• 摩尔折射率: 102.2745 cm^3
• 极化性: 37.50951 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 3.81
• LOG S: -4.87
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3