2-[2-(cyclopropylcarbamoyl)ethyl]-N-(thiophen-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 715657
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCN(C(=O)NCc1sccc1)C2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CC2)C(=O)NCc1cccs1
• InChI: InChI=1S/C18H23N5O2S/c24-17(20-13-3-4-13)6-5-14-10-15-12-22(7-8-23(15)21-14)18(25)19-11-16-2-1-9-26-16/h1-2,9-10,13H,3-8,11-12H2,(H,19,25)(H,20,24)
• InChIKey: JGCUTRBXDLQCLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(cyclopropylcarbamoyl)ethyl]-N-(thiophen-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-[2-(cyclopropylcarbamoyl)ethyl]-N-(thiophen-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-[3-(cyclopropylamino)-3-oxopropyl]-N-(2-thienylmethyl)-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.445617
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.6838412
• LogD (pH = 7.4): 0.68388844
• Log P: 0.6838891
• 摩尔折射率: 110.1746 cm^3
• 极化性: 37.78787 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.31
• LOG S: -2.97
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6