1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-4-(thiophene-2-carbonyl)piperazine

• ChemBase编号: 450872
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)N1CCN(C(=O)c2sccc2)CC1)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)N1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C18H19N5O2S/c1-12-10-16-19-14(11-13(2)23(16)20-12)17(24)21-5-7-22(8-6-21)18(25)15-4-3-9-26-15/h3-4,9-11H,5-8H2,1-2H3
• InChIKey: DCRJMNLFZYOCDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-4-(thiophene-2-carbonyl)piperazine
• IUPAC传统名: 1-{2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carbonyl}-4-(thiophene-2-carbonyl)piperazine
• 别名: 2,7-dimethyl-5-{[4-(2-thienylcarbonyl)piperazin-1-yl]carbonyl}pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5086279
• LogD (pH = 7.4): 1.5088142
• Log P: 1.5088166
• 摩尔折射率: 109.8963 cm^3
• 极化性: 36.563602 Å^3
• 极化表面积: 70.81 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: 0
• Log P: 0.18
• LOG S: -3.36
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 2