2-{2-cyano-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-N-[2-(4-methoxyphenyl)ethyl]acetamide

• ChemBase编号: 460847
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n12c(cc(n1)C#N)CN(CC(=O)NCCc1ccc(cc1)OC)CC2
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CN1CCn2c(C1)cc(n2)C#N
• InChI: InChI=1S/C18H21N5O2/c1-25-17-4-2-14(3-5-17)6-7-20-18(24)13-22-8-9-23-16(12-22)10-15(11-19)21-23/h2-5,10H,6-9,12-13H2,1H3,(H,20,24)
• InChIKey: WJYWDGCNJHDFIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-cyano-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-N-[2-(4-methoxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-{2-cyano-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-N-[2-(4-methoxyphenyl)ethyl]acetamide
• 别名: 2-(2-cyano-6,7-dihydropyrazolo[1,5-a]pyrazin-5(4H)-yl)-N-[2-(4-methoxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.204383
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0302812
• LogD (pH = 7.4): 1.0823985
• Log P: 1.0831052
• 摩尔折射率: 105.3965 cm^3
• 极化性: 35.910603 Å^3
• 极化表面积: 83.18 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: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -3.06
• 极化表面积: 83.18 Å^2
• 可自由旋转的化学键: 6