3-(1H-pyrazol-1-ylmethyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}benzamide

• ChemBase编号: 721681
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: c12n(ncc1CNC(=O)c1cc(Cn3nccc3)ccc1)cccn2
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)NCc1cnn2c1nccc2
• InChI: InChI=1S/C18H16N6O/c25-18(20-11-16-12-22-24-9-2-6-19-17(16)24)15-5-1-4-14(10-15)13-23-8-3-7-21-23/h1-10,12H,11,13H2,(H,20,25)
• InChIKey: YRQXFDMEQDTQLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-pyrazol-1-ylmethyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}benzamide
• IUPAC传统名: 3-(pyrazol-1-ylmethyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}benzamide
• 别名: N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-3-(1H-pyrazol-1-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.687122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6039532
• LogD (pH = 7.4): 1.6040934
• Log P: 1.6040952
• 摩尔折射率: 115.8773 cm^3
• 极化性: 34.8192 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.14
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 5