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

• ChemBase编号: 469320
• 分子式: C15H15N5O2S
• 平均质量: 329.3769
• 单一同位素质量: 329.09464575
• SMILES: c1(nn2c(c1)CN(Cc1n(c3nccs3)ccc1)CC2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CC2)Cc1cccn1c1nccs1
• InChI: InChI=1S/C15H15N5O2S/c21-14(22)13-8-12-10-18(5-6-20(12)17-13)9-11-2-1-4-19(11)15-16-3-7-23-15/h1-4,7-8H,5-6,9-10H2,(H,21,22)
• InChIKey: IQFKHZSSUJAMOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2346058
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.59065574
• LogD (pH = 7.4): -1.1915641
• Log P: -0.57217807
• 摩尔折射率: 107.221 cm^3
• 极化性: 32.309032 Å^3
• 极化表面积: 76.18 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: 5
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.06
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 4