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

• ChemBase编号: 778417
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c12nc([nH]c1cnn2C1CCCC1)c1ccc(Cn2nccc2)cc1
• Canonical SMILES: C1CCC(C1)n1ncc2c1nc([nH]2)c1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C19H20N6/c1-2-5-16(4-1)25-19-17(12-21-25)22-18(23-19)15-8-6-14(7-9-15)13-24-11-3-10-20-24/h3,6-12,16H,1-2,4-5,13H2,(H,22,23)
• InChIKey: DVSHVHZSYRNAEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.322577
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2001626
• LogD (pH = 7.4): 3.2252657
• Log P: 3.2301822
• 摩尔折射率: 129.1048 cm^3
• 极化性: 37.6197 Å^3
• 极化表面积: 64.32 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: 3
• 质子供体: 1
• Log P: 3.87
• LOG S: -4.93
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4