2-[1-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole

• ChemBase编号: 422626
• 分子式: C14H17N5S
• 平均质量: 287.38328
• 单一同位素质量: 287.12046657
• SMILES: c12nc(c3nc4c(s3)CCCC4)[nH]c1cnn2C(C)C
• Canonical SMILES: CC(n1ncc2c1nc([nH]2)c1nc2c(s1)CCCC2)C
• InChI: InChI=1S/C14H17N5S/c1-8(2)19-13-10(7-15-19)16-12(18-13)14-17-9-5-3-4-6-11(9)20-14/h7-8H,3-6H2,1-2H3,(H,16,18)
• InChIKey: RXJXHPBOISUANZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-4,5,6,7-tetrahydro-1,3-benzothiazole
• IUPAC传统名: 2-{1-isopropyl-4H-pyrazolo[3,4-d]imidazol-5-yl}-4,5,6,7-tetrahydro-1,3-benzothiazole
• 别名: 2-(1-isopropyl-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl)-4,5,6,7-tetrahydro-1,3-benzothiazole

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 7.5650115
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9872866
• LogD (pH = 7.4): 2.8000975
• Log P: 2.9914775
• 摩尔折射率: 110.5133 cm^3
• 极化性: 30.106213 Å^3
• 极化表面积: 59.39 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 1
• Log P: 3.52
• LOG S: -4.31
• 极化表面积: 59.39 Å^2