N-(1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)methanesulfonamide

• ChemBase编号: 742059
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)N1CCC(NS(=O)(=O)C)CC1
• Canonical SMILES: CS(=O)(=O)NC1CCN(CC1)c1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C18H21N5O2S/c1-26(24,25)21-15-8-11-22(12-9-15)18-13-16(14-5-3-2-4-6-14)20-17-7-10-19-23(17)18/h2-7,10,13,15,21H,8-9,11-12H2,1H3
• InChIKey: USMGWMYJEUKXDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)methanesulfonamide
• IUPAC传统名: N-(1-{5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}piperidin-4-yl)methanesulfonamide
• 别名: N-[1-(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperidin-4-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 11.525113
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4084076
• LogD (pH = 7.4): 1.4084171
• Log P: 1.4084464
• 摩尔折射率: 110.6463 cm^3
• 极化性: 40.099834 Å^3
• 极化表面积: 79.6 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: 1
• Log P: 1.5
• LOG S: -3.19
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 3