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

• ChemBase编号: 529246
• 分子式: C19H15N7
• 平均质量: 341.3693
• 单一同位素质量: 341.13889352
• SMILES: c12nc(c3c(n[nH]c3)c3ccccc3)[nH]c1cnn2Cc1ccncc1
• Canonical SMILES: c1ccc(cc1)c1n[nH]cc1c1nc2c([nH]1)cnn2Cc1ccncc1
• InChI: InChI=1S/C19H15N7/c1-2-4-14(5-3-1)17-15(10-21-25-17)18-23-16-11-22-26(19(16)24-18)12-13-6-8-20-9-7-13/h1-11H,12H2,(H,21,25)(H,23,24)
• InChIKey: UPEJLUMQANWQNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.677976
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4024389
• LogD (pH = 7.4): 2.5450892
• Log P: 2.5672076
• 摩尔折射率: 120.0829 cm^3
• 极化性: 39.31516 Å^3
• 极化表面积: 88.07 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: 4
• 质子供体: 2
• Log P: 2.54
• LOG S: -2.56
• 极化表面积: 88.07 Å^2
• 可自由旋转的化学键: 4