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

• ChemBase编号: 702012
• 分子式: C18H24N6O
• 平均质量: 340.42276
• 单一同位素质量: 340.20115942
• SMILES: c12n(nc(c1)CCC(=O)NC1CCCC1)CCN(c1ncccn1)C2
• Canonical SMILES: O=C(NC1CCCC1)CCc1nn2c(c1)CN(CC2)c1ncccn1
• InChI: InChI=1S/C18H24N6O/c25-17(21-14-4-1-2-5-14)7-6-15-12-16-13-23(10-11-24(16)22-15)18-19-8-3-9-20-18/h3,8-9,12,14H,1-2,4-7,10-11,13H2,(H,21,25)
• InChIKey: JAPADNWCUMKIDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.165511
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4631199
• LogD (pH = 7.4): 1.4650186
• Log P: 1.465043
• 摩尔折射率: 107.1383 cm^3
• 极化性: 36.019688 Å^3
• 极化表面积: 75.94 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: 4
• 质子供体: 1
• Log P: 0.96
• LOG S: -2.5
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5