3-{1-methyl-5-[2-(prop-2-en-1-yloxy)phenyl]-1H,4H-pyrazolo[3,4-d]imidazol-3-yl}pyridine

• ChemBase编号: 666806
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c12c(nc([nH]2)c2c(OCC=C)cccc2)n(nc1c1cnccc1)C
• Canonical SMILES: C=CCOc1ccccc1c1[nH]c2c(n1)n(nc2c1cccnc1)C
• InChI: InChI=1S/C19H17N5O/c1-3-11-25-15-9-5-4-8-14(15)18-21-17-16(13-7-6-10-20-12-13)23-24(2)19(17)22-18/h3-10,12H,1,11H2,2H3,(H,21,22)
• InChIKey: LLENYEPZPGMJEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-methyl-5-[2-(prop-2-en-1-yloxy)phenyl]-1H,4H-pyrazolo[3,4-d]imidazol-3-yl}pyridine
• IUPAC传统名: 3-{1-methyl-5-[2-(prop-2-en-1-yloxy)phenyl]-4H-pyrazolo[3,4-d]imidazol-3-yl}pyridine
• 别名: 5-[2-(allyloxy)phenyl]-1-methyl-3-pyridin-3-yl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.491448
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.084415
• LogD (pH = 7.4): 3.0822353
• Log P: 3.112129
• 摩尔折射率: 117.4088 cm^3
• 极化性: 38.889828 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.49
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6