N-(2-hydroxyethyl)-5-{[2-(prop-2-yn-1-yloxy)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 757817
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(nn2c(c1)CN(Cc1c(OCC#C)cccc1)CC2)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)Cc1ccccc1OCC#C
• InChI: InChI=1S/C19H22N4O3/c1-2-11-26-18-6-4-3-5-15(18)13-22-8-9-23-16(14-22)12-17(21-23)19(25)20-7-10-24/h1,3-6,12,24H,7-11,13-14H2,(H,20,25)
• InChIKey: CKZLNIVBPFHXBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-5-{[2-(prop-2-yn-1-yloxy)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-5-{[2-(prop-2-yn-1-yloxy)phenyl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-(2-hydroxyethyl)-5-[2-(prop-2-yn-1-yloxy)benzyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.019923
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.42707038
• LogD (pH = 7.4): 0.65215075
• Log P: 0.6559284
• 摩尔折射率: 109.964 cm^3
• 极化性: 37.07526 Å^3
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.26
• LOG S: -2.86
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8