5-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 685767
• 分子式: C15H16N6O3S
• 平均质量: 360.39094
• 单一同位素质量: 360.1004594
• SMILES: c1(nn2c(c1)CN(Cc1oc(Sc3n(cnn3)C)cc1)CC2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CC2)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C15H16N6O3S/c1-19-9-16-17-15(19)25-13-3-2-11(24-13)8-20-4-5-21-10(7-20)6-12(18-21)14(22)23/h2-3,6,9H,4-5,7-8H2,1H3,(H,22,23)
• InChIKey: WVQFTRXTCLTAJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• 别名: 5-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.943699
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4030358
• LogD (pH = 7.4): -2.4109504
• Log P: -1.0672563
• 摩尔折射率: 104.7787 cm^3
• 极化性: 34.50079 Å^3
• 极化表面积: 102.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.32
• 极化表面积: 102.21 Å^2
• 可自由旋转的化学键: 5