5-(3-methylbut-2-en-1-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 401521
• 分子式: C12H17N3O2
• 平均质量: 235.28228
• 单一同位素质量: 235.1320768
• SMILES: c1(nn2c(c1)CN(CC=C(C)C)CC2)C(=O)O
• Canonical SMILES: CC(=CCN1CCn2c(C1)cc(n2)C(=O)O)C
• InChI: InChI=1S/C12H17N3O2/c1-9(2)3-4-14-5-6-15-10(8-14)7-11(13-15)12(16)17/h3,7H,4-6,8H2,1-2H3,(H,16,17)
• InChIKey: LKMMWSMVMDWXBM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylbut-2-en-1-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-(3-methylbut-2-en-1-yl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• 别名: 5-(3-methylbut-2-en-1-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1195936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2270281
• LogD (pH = 7.4): -1.4756447
• Log P: -1.2268054
• 摩尔折射率: 77.415 cm^3
• 极化性: 24.695572 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: 4
• 质子供体: 1
• Log P: -0.33
• LOG S: -0.63
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 3