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

• ChemBase编号: 631714
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCc1c2n(nc1)cccn2
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCc1cnn2c1nccc2
• InChI: InChI=1S/C18H16N6O2/c1-26-14-5-2-4-12(8-14)16-15(11-21-23-16)18(25)20-9-13-10-22-24-7-3-6-19-17(13)24/h2-8,10-11H,9H2,1H3,(H,20,25)(H,21,23)
• InChIKey: DCISYVPFGRGCKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.733233
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6312828
• LogD (pH = 7.4): 1.6293534
• Log P: 1.6313505
• 摩尔折射率: 107.2761 cm^3
• 极化性: 36.934444 Å^3
• 极化表面积: 97.2 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: 2
• Log P: 0.93
• LOG S: -2.53
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 5