5-(5-chlorothiophen-2-yl)-1-(cyclopropylmethyl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 510537
• 分子式: C12H11ClN4S
• 平均质量: 278.76054
• 单一同位素质量: 278.03929505
• SMILES: c12nc([nH]c1cnn2CC1CC1)c1sc(cc1)Cl
• Canonical SMILES: Clc1ccc(s1)c1[nH]c2c(n1)n(nc2)CC1CC1
• InChI: InChI=1S/C12H11ClN4S/c13-10-4-3-9(18-10)11-15-8-5-14-17(12(8)16-11)6-7-1-2-7/h3-5,7H,1-2,6H2,(H,15,16)
• InChIKey: WKBPVENWIVWBMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-chlorothiophen-2-yl)-1-(cyclopropylmethyl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 5-(5-chlorothiophen-2-yl)-1-(cyclopropylmethyl)-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-(5-chloro-2-thienyl)-1-(cyclopropylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.54176
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0437207
• LogD (pH = 7.4): 3.0243926
• Log P: 3.050913
• 摩尔折射率: 91.9722 cm^3
• 极化性: 28.220804 Å^3
• 极化表面积: 46.5 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: 2
• 质子供体: 1
• Log P: 4.08
• LOG S: -4.72
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3