N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 652584
• 分子式: C24H21N5O2
• 平均质量: 411.45584
• 单一同位素质量: 411.16952494
• SMILES: c1(c2n(nc1)cccn2)C(=O)N(Cc1cnccc1)Cc1ccc(cc1)OCC#CC
• Canonical SMILES: CC#CCOc1ccc(cc1)CN(C(=O)c1cnn2c1nccc2)Cc1cccnc1
• InChI: InChI=1S/C24H21N5O2/c1-2-3-14-31-21-9-7-19(8-10-21)17-28(18-20-6-4-11-25-15-20)24(30)22-16-27-29-13-5-12-26-23(22)29/h4-13,15-16H,14,17-18H2,1H3
• InChIKey: DZRYRCNPUAIMKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[4-(but-2-yn-1-yloxy)phenyl]methyl}-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-[4-(2-butyn-1-yloxy)benzyl]-N-(3-pyridinylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.016826
• LogD (pH = 7.4): 3.0880713
• Log P: 3.0890808
• 摩尔折射率: 129.2579 cm^3
• 极化性: 44.140198 Å^3
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.47
• LOG S: -4.63
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 8