4-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-3-methylphenol

• ChemBase编号: 724850
• 分子式: C21H21N3O2
• 平均质量: 347.41034
• 单一同位素质量: 347.16337693
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C(=O)c1c(cc(cc1)O)C)C2
• Canonical SMILES: Oc1ccc(c(c1)C)C(=O)N1CCn2c(C1)cc(n2)Cc1ccccc1
• InChI: InChI=1S/C21H21N3O2/c1-15-11-19(25)7-8-20(15)21(26)23-9-10-24-18(14-23)13-17(22-24)12-16-5-3-2-4-6-16/h2-8,11,13,25H,9-10,12,14H2,1H3
• InChIKey: CVPHOIFGTOTDIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-3-methylphenol
• IUPAC传统名: 4-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-3-methylphenol
• 别名: 4-[(2-benzyl-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)carbonyl]-3-methylphenol

理论计算性质

JChem

• Acid pKa: 8.57806
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3469708
• LogD (pH = 7.4): 3.319886
• Log P: 3.3476136
• 摩尔折射率: 112.6898 cm^3
• 极化性: 38.076077 Å^3
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.06
• LOG S: -2.91
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3