N-[2-(4,6-dihydroxypyrimidin-2-yl)ethyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 610163
• 分子式: C17H17N5O4
• 平均质量: 355.34798
• 单一同位素质量: 355.12805405
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)NCCc1nc(cc(n1)O)O
• Canonical SMILES: COc1ccc(cc1)c1cc([nH]n1)C(=O)NCCc1nc(O)cc(n1)O
• InChI: InChI=1S/C17H17N5O4/c1-26-11-4-2-10(3-5-11)12-8-13(22-21-12)17(25)18-7-6-14-19-15(23)9-16(24)20-14/h2-5,8-9H,6-7H2,1H3,(H,18,25)(H,21,22)(H2,19,20,23,24)
• InChIKey: COCJXDYBUPHKJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dihydroxypyrimidin-2-yl)ethyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(4,6-dihydroxypyrimidin-2-yl)ethyl]-5-(4-methoxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[2-(4,6-dihydroxy-2-pyrimidinyl)ethyl]-3-(4-methoxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.456042
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 2.167517
• LogD (pH = 7.4): 2.1638923
• Log P: 2.167586
• 摩尔折射率: 94.9012 cm^3
• 极化性: 36.171803 Å^3
• 极化表面积: 133.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 4
• Log P: -1.37
• LOG S: -1.93
• 极化表面积: 133.25 Å^2
• 可自由旋转的化学键: 6