1-{4-[1-(1-cyclopropylethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]phenyl}-1H-imidazole

• ChemBase编号: 854761
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: c12nc([nH]c2cnn1C(C1CC1)C)c1ccc(n2cncc2)cc1
• Canonical SMILES: CC(n1ncc2c1nc([nH]2)c1ccc(cc1)n1cncc1)C1CC1
• InChI: InChI=1S/C18H18N6/c1-12(13-2-3-13)24-18-16(10-20-24)21-17(22-18)14-4-6-15(7-5-14)23-9-8-19-11-23/h4-13H,2-3H2,1H3,(H,21,22)
• InChIKey: WVFRKTVWYONDQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.439269
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1695902
• LogD (pH = 7.4): 2.6469383
• Log P: 2.683464
• 摩尔折射率: 123.4848 cm^3
• 极化性: 36.553856 Å^3
• 极化表面积: 64.32 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -4.55
• 极化表面积: 64.32 Å^2