5-[1-(cyclopropylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-2-methyl-1,3-thiazole

• ChemBase编号: 647845
• 分子式: C12H13N5S
• 平均质量: 259.33012
• 单一同位素质量: 259.08916644
• SMILES: c12nc(c3sc(nc3)C)[nH]c1cnn2CC1CC1
• Canonical SMILES: Cc1ncc(s1)c1[nH]c2c(n1)n(nc2)CC1CC1
• InChI: InChI=1S/C12H13N5S/c1-7-13-5-10(18-7)11-15-9-4-14-17(12(9)16-11)6-8-2-3-8/h4-5,8H,2-3,6H2,1H3,(H,15,16)
• InChIKey: AGCLEWZJHHMZMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.320864
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2765832
• LogD (pH = 7.4): 1.2393478
• Log P: 1.2822881
• 摩尔折射率: 90.5508 cm^3
• 极化性: 27.172699 Å^3
• 极化表面积: 59.39 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: 2.59
• LOG S: -3.29
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3