1-(2-methoxyphenyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 741878
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: n1(ncc(c1)C(=O)NCc1c2n(nc1)cccn2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCc1cnn2c1nccc2
• InChI: InChI=1S/C18H16N6O2/c1-26-16-6-3-2-5-15(16)24-12-14(11-22-24)18(25)20-9-13-10-21-23-8-4-7-19-17(13)23/h2-8,10-12H,9H2,1H3,(H,20,25)
• InChIKey: GRHQGQOPVXDQMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(2-methoxyphenyl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}pyrazole-4-carboxamide
• 别名: 1-(2-methoxyphenyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.087465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3798856
• LogD (pH = 7.4): 1.3799082
• Log P: 1.3799094
• 摩尔折射率: 107.1862 cm^3
• 极化性: 36.26619 Å^3
• 极化表面积: 86.34 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.2
• 极化表面积: 86.34 Å^2
• 可自由旋转的化学键: 5