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

• ChemBase编号: 477493
• 分子式: C13H14N4S
• 平均质量: 258.34206
• 单一同位素质量: 258.09391747
• SMILES: c12nc([nH]c1cnn2CC1CC1)c1c(ccs1)C
• Canonical SMILES: Cc1ccsc1c1[nH]c2c(n1)n(nc2)CC1CC1
• InChI: InChI=1S/C13H14N4S/c1-8-4-5-18-11(8)12-15-10-6-14-17(13(10)16-12)7-9-2-3-9/h4-6,9H,2-3,7H2,1H3,(H,15,16)
• InChIKey: DDSKKYCRWDVKKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.612687
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7865613
• LogD (pH = 7.4): 2.7716181
• Log P: 2.7942939
• 摩尔折射率: 93.0487 cm^3
• 极化性: 28.032537 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: 3.58
• LOG S: -4.14
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3