4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}benzamide

• ChemBase编号: 331344
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCc2c3n(nc2)cccn3)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCc1cnn2c1nccc2
• InChI: InChI=1S/C19H18N6O/c1-13-10-14(2)25(23-13)17-6-4-15(5-7-17)19(26)21-11-16-12-22-24-9-3-8-20-18(16)24/h3-10,12H,11H2,1-2H3,(H,21,26)
• InChIKey: FBWWEHPRSVLYQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.172798
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8671788
• LogD (pH = 7.4): 1.8684952
• Log P: 1.8685122
• 摩尔折射率: 110.4642 cm^3
• 极化性: 37.2515 Å^3
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.86
• LOG S: -3.31
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4