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

• ChemBase编号: 568684
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c12nc([nH]c2cnn1C(C1CC1)C)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: CC(n1ncc2c1nc([nH]2)c1cccc(c1)Cn1cccn1)C1CC1
• InChI: InChI=1S/C19H20N6/c1-13(15-6-7-15)25-19-17(11-21-25)22-18(23-19)16-5-2-4-14(10-16)12-24-9-3-8-20-24/h2-5,8-11,13,15H,6-7,12H2,1H3,(H,22,23)
• InChIKey: LVPYVDPSUQGPBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.77
• 极化表面积: 64.32 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.303957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0437949
• LogD (pH = 7.4): 3.0675354
• Log P: 3.0726326
• 摩尔折射率: 129.0524 cm^3
• 极化性: 37.62059 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5