methyl 5-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase编号: 485088
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)OC)CC2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C18H17N5O4/c1-27-18(26)15-8-11-10-22(6-7-23(11)21-15)17(25)14-9-13(19-20-14)12-4-2-3-5-16(12)24/h2-5,8-9,24H,6-7,10H2,1H3,(H,19,20)
• InChIKey: SAIVVQPGPMYSBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-[3-(2-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC传统名: methyl 5-[5-(2-hydroxyphenyl)-2H-pyrazole-3-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• 别名: methyl 5-{[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 8.800407
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3148465
• LogD (pH = 7.4): 1.2982997
• Log P: 1.3150704
• 摩尔折射率: 108.3176 cm^3
• 极化性: 37.20055 Å^3
• 极化表面积: 113.34 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: 6
• 质子供体: 2
• Log P: 1.23
• LOG S: -2.35
• 极化表面积: 113.34 Å^2
• 可自由旋转的化学键: 4