2-phenoxy-1-[2-(thiomorpholin-4-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one

• ChemBase编号: 467995
• 分子式: C19H24N4O2S
• 平均质量: 372.48446
• 单一同位素质量: 372.16199703
• SMILES: c12n(nc(c1)CN1CCSCC1)CCN(C2)C(=O)COc1ccccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CN1CCSCC1)COc1ccccc1
• InChI: InChI=1S/C19H24N4O2S/c24-19(15-25-18-4-2-1-3-5-18)22-6-7-23-17(14-22)12-16(20-23)13-21-8-10-26-11-9-21/h1-5,12H,6-11,13-15H2
• InChIKey: LHEUSYARMVEZAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-phenoxy-1-[2-(thiomorpholin-4-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one
• IUPAC传统名: 2-phenoxy-1-[2-(thiomorpholin-4-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
• 别名: 5-(phenoxyacetyl)-2-(4-thiomorpholinylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 16.515354
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.20314479
• LogD (pH = 7.4): 1.1702573
• Log P: 1.2188041
• 摩尔折射率: 115.0265 cm^3
• 极化性: 40.159004 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 0.61
• LOG S: -2.44
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5