N,N-dimethyl-4-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine-1-sulfonamide

• ChemBase编号: 492239
• 分子式: C15H24N6O2S
• 平均质量: 352.45506
• 单一同位素质量: 352.16814504
• SMILES: n12c(cc(nc1ccn2)CCC)N1CCN(S(=O)(=O)N(C)C)CC1
• Canonical SMILES: CCCc1cc(N2CCN(CC2)S(=O)(=O)N(C)C)n2c(n1)ccn2
• InChI: InChI=1S/C15H24N6O2S/c1-4-5-13-12-15(21-14(17-13)6-7-16-21)19-8-10-20(11-9-19)24(22,23)18(2)3/h6-7,12H,4-5,8-11H2,1-3H3
• InChIKey: PFSJKCPULOWNIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-4-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine-1-sulfonamide
• IUPAC传统名: N,N-dimethyl-4-{5-propylpyrazolo[1,5-a]pyrimidin-7-yl}piperazine-1-sulfonamide
• 别名: N,N-dimethyl-4-(5-propylpyrazolo[1,5-a]pyrimidin-7-yl)piperazine-1-sulfonamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6870853
• LogD (pH = 7.4): 0.68713206
• Log P: 0.68713266
• 摩尔折射率: 103.7653 cm^3
• 极化性: 36.17048 Å^3
• 极化表面积: 74.05 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: 4
• 质子供体: 0
• Log P: -0.12
• LOG S: -2.98
• 极化表面积: 74.05 Å^2
• 可自由旋转的化学键: 3