3-{5-[(4-cyanophenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-cyclopentylpropanamide

• ChemBase编号: 721419
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: n12c(cc(n1)CCC(=O)NC1CCCC1)CN(CC2)Cc1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCn2c(C1)cc(n2)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C22H27N5O/c23-14-17-5-7-18(8-6-17)15-26-11-12-27-21(16-26)13-20(25-27)9-10-22(28)24-19-3-1-2-4-19/h5-8,13,19H,1-4,9-12,15-16H2,(H,24,28)
• InChIKey: OHOVWGYIOPDXEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(4-cyanophenyl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-cyclopentylpropanamide
• IUPAC传统名: 3-{5-[(4-cyanophenyl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-N-cyclopentylpropanamide
• 别名: 3-[5-(4-cyanobenzyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]-N-cyclopentylpropanamide

理论计算性质

JChem

• Acid pKa: 15.527089
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.83539706
• LogD (pH = 7.4): 2.2367897
• Log P: 2.3992164
• 摩尔折射率: 120.3637 cm^3
• 极化性: 41.84757 Å^3
• 极化表面积: 73.95 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: 0.99
• LOG S: -3.06
• 极化表面积: 73.95 Å^2
• 可自由旋转的化学键: 6