2-(2-{[2-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]methyl}-1H-pyrrol-1-yl)-1,3-thiazole

• ChemBase编号: 413965
• 分子式: C19H22N6OS
• 平均质量: 382.48258
• 单一同位素质量: 382.15758035
• SMILES: c1(nn2c(c1)CN(Cc1n(c3nccs3)ccc1)CC2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CC2)Cc1cccn1c1nccs1)N1CCCC1
• InChI: InChI=1S/C19H22N6OS/c26-18(23-6-1-2-7-23)17-12-16-14-22(9-10-25(16)21-17)13-15-4-3-8-24(15)19-20-5-11-27-19/h3-5,8,11-12H,1-2,6-7,9-10,13-14H2
• InChIKey: UGBSUQSQWWLSLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 126.3776 cm^3
• 极化性: 39.407333 Å^3
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9655037
• LogD (pH = 7.4): 2.127151
• Log P: 2.1296546

Provided by Chembridge

• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -3.0