2-(pyridin-3-yl)-1-[2-(thiomorpholin-4-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one

• ChemBase编号: 539659
• 分子式: C18H23N5OS
• 平均质量: 357.47312
• 单一同位素质量: 357.16233138
• SMILES: c12n(nc(c1)CN1CCSCC1)CCN(C(=O)Cc1cnccc1)C2
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CN1CCSCC1)Cc1cccnc1
• InChI: InChI=1S/C18H23N5OS/c24-18(10-15-2-1-3-19-12-15)22-4-5-23-17(14-22)11-16(20-23)13-21-6-8-25-9-7-21/h1-3,11-12H,4-10,13-14H2
• InChIKey: JSHLDMZOVCIWSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-3-yl)-1-[2-(thiomorpholin-4-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethan-1-one
• IUPAC传统名: 2-(pyridin-3-yl)-1-[2-(thiomorpholin-4-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]ethanone
• 别名: 5-(3-pyridinylacetyl)-2-(4-thiomorpholinylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.77812696
• LogD (pH = 7.4): 0.26887414
• Log P: 0.31856796
• 摩尔折射率: 111.6294 cm^3
• 极化性: 38.58012 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.54
• LOG S: -1.35
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4