5-{[5-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 731541
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(nn2c(c1)CN(Cc1sc(cc1)CN1CCCC1)CC2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CC2)Cc1ccc(s1)CN1CCCC1
• InChI: InChI=1S/C17H22N4O2S/c22-17(23)16-9-13-10-20(7-8-21(13)18-16)12-15-4-3-14(24-15)11-19-5-1-2-6-19/h3-4,9H,1-2,5-8,10-12H2,(H,22,23)
• InChIKey: HZGWNXZTOUADSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.905693
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8640429
• LogD (pH = 7.4): -0.4950589
• Log P: -0.501463
• 摩尔折射率: 105.6671 cm^3
• 极化性: 35.834507 Å^3
• 极化表面积: 61.6 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: 5
• 质子供体: 1
• Log P: 0.01
• LOG S: -1.73
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5