5-[(1-methyl-1H-imidazol-2-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 537378
• 分子式: C12H15N5O2
• 平均质量: 261.2798
• 单一同位素质量: 261.12257475
• SMILES: c1(nn2c(c1)CN(Cc1n(ccn1)C)CC2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CC2)Cc1nccn1C
• InChI: InChI=1S/C12H15N5O2/c1-15-3-2-13-11(15)8-16-4-5-17-9(7-16)6-10(14-17)12(18)19/h2-3,6H,4-5,7-8H2,1H3,(H,18,19)
• InChIKey: OLUGJKYUNPRDIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1199622
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.737859
• LogD (pH = 7.4): -2.5629108
• Log P: -1.766132
• 摩尔折射率: 80.0879 cm^3
• 极化性: 25.789515 Å^3
• 极化表面积: 76.18 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: 5
• 质子供体: 1
• Log P: 0.01
• LOG S: -2.42
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 3