N-cyclopentyl-3-[5-(1,3-thiazol-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide

• ChemBase编号: 400405
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: n12c(cc(n1)CCC(=O)NC1CCCC1)CN(Cc1nccs1)CC2
• Canonical SMILES: O=C(NC1CCCC1)CCc1nn2c(c1)CN(CC2)Cc1nccs1
• InChI: InChI=1S/C18H25N5OS/c24-17(20-14-3-1-2-4-14)6-5-15-11-16-12-22(8-9-23(16)21-15)13-18-19-7-10-25-18/h7,10-11,14H,1-6,8-9,12-13H2,(H,20,24)
• InChIKey: UQEVOWHEFRCXFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-3-[5-(1,3-thiazol-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• IUPAC传统名: N-cyclopentyl-3-[5-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanamide
• 别名: N-cyclopentyl-3-[5-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.391679
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.186497
• LogD (pH = 7.4): 1.273844
• Log P: 1.2750794
• 摩尔折射率: 109.1775 cm^3
• 极化性: 37.816418 Å^3
• 极化表面积: 63.05 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: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.0
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6