4-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-sulfonamide

• ChemBase编号: 638572
• 分子式: C14H22N6O2S
• 平均质量: 338.42848
• 单一同位素质量: 338.15249497
• SMILES: n12c(nc(cc1N1CCN(S(=O)(=O)N)CC1)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2N1CCN(CC1)S(=O)(=O)N)C(C)C
• InChI: InChI=1S/C14H22N6O2S/c1-10(2)12-9-14(20-13(16-12)8-11(3)17-20)18-4-6-19(7-5-18)23(15,21)22/h8-10H,4-7H2,1-3H3,(H2,15,21,22)
• InChIKey: WXBCHSXAEVVVJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]piperazine-1-sulfonamide
• IUPAC传统名: 4-{5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine-1-sulfonamide
• 别名: 4-(5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1-piperazinesulfonamide

理论计算性质

JChem

• Acid pKa: 11.418147
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.469202
• LogD (pH = 7.4): 0.46952677
• Log P: 0.46956828
• 摩尔折射率: 98.5369 cm^3
• 极化性: 34.260788 Å^3
• 极化表面积: 96.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.14
• LOG S: -2.86
• 极化表面积: 96.83 Å^2
• 可自由旋转的化学键: 2