2-(3-{1-ethyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenoxymethyl)pyridine

• ChemBase编号: 505305
• 分子式: C18H17N5O
• 平均质量: 319.36048
• 单一同位素质量: 319.14331019
• SMILES: c12nc([nH]c1cnn2CC)c1cc(OCc2ncccc2)ccc1
• Canonical SMILES: CCn1ncc2c1nc([nH]2)c1cccc(c1)OCc1ccccn1
• InChI: InChI=1S/C18H17N5O/c1-2-23-18-16(11-20-23)21-17(22-18)13-6-5-8-15(10-13)24-12-14-7-3-4-9-19-14/h3-11H,2,12H2,1H3,(H,21,22)
• InChIKey: YVVYKVZBEMBOPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{1-ethyl-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenoxymethyl)pyridine
• IUPAC传统名: 2-(3-{1-ethyl-4H-pyrazolo[3,4-d]imidazol-5-yl}phenoxymethyl)pyridine
• 别名: 1-ethyl-5-[3-(2-pyridinylmethoxy)phenyl]-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.267874
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4752765
• LogD (pH = 7.4): 2.5049725
• Log P: 2.5105565
• 摩尔折射率: 112.3209 cm^3
• 极化性: 35.872356 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: 3.33
• LOG S: -3.07
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 5