1,3-dimethyl-5-[1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-pyrazole

• ChemBase编号: 823809
• 分子式: C14H14N6S
• 平均质量: 298.36616
• 单一同位素质量: 298.10006548
• SMILES: c12nc(c3n(nc(c3)C)C)[nH]c1cnn2Cc1sccc1
• Canonical SMILES: Cc1nn(c(c1)c1[nH]c2c(n1)n(nc2)Cc1cccs1)C
• InChI: InChI=1S/C14H14N6S/c1-9-6-12(19(2)18-9)13-16-11-7-15-20(14(11)17-13)8-10-4-3-5-21-10/h3-7H,8H2,1-2H3,(H,16,17)
• InChIKey: HPUKJZFWMRJDKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-[1-(thiophen-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-1H-pyrazole
• IUPAC传统名: 1,3-dimethyl-5-[1-(thiophen-2-ylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]pyrazole
• 别名: 5-(1,3-dimethyl-1H-pyrazol-5-yl)-1-(2-thienylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.747274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8313903
• LogD (pH = 7.4): 1.8229196
• Log P: 1.839733
• 摩尔折射率: 114.0505 cm^3
• 极化性: 31.39379 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -3.88
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3