5-benzyl-N-[1-(hydroxymethyl)cyclopentyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 787882
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccccc1)C(=O)NC1(CO)CCCC1
• Canonical SMILES: OCC1(CCCC1)NC(=O)c1nn2c(c1)CN(CC2)Cc1ccccc1
• InChI: InChI=1S/C20H26N4O2/c25-15-20(8-4-5-9-20)21-19(26)18-12-17-14-23(10-11-24(17)22-18)13-16-6-2-1-3-7-16/h1-3,6-7,12,25H,4-5,8-11,13-15H2,(H,21,26)
• InChIKey: ZASLIYKQDCBRDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-N-[1-(hydroxymethyl)cyclopentyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-benzyl-N-[1-(hydroxymethyl)cyclopentyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-benzyl-N-[1-(hydroxymethyl)cyclopentyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.131044
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2996427
• LogD (pH = 7.4): 1.8496317
• Log P: 1.8639872
• 摩尔折射率: 112.2234 cm^3
• 极化性: 38.59281 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 2.2
• LOG S: -3.66
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5