1-(morpholin-4-yl)-3-[5-(1,3-thiazol-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propan-1-one

• ChemBase编号: 607435
• 分子式: C17H23N5O2S
• 平均质量: 361.46182
• 单一同位素质量: 361.157246
• SMILES: n12c(cc(n1)CCC(=O)N1CCOCC1)CN(Cc1nccs1)CC2
• Canonical SMILES: O=C(N1CCOCC1)CCc1nn2c(c1)CN(CC2)Cc1nccs1
• InChI: InChI=1S/C17H23N5O2S/c23-17(21-6-8-24-9-7-21)2-1-14-11-15-12-20(4-5-22(15)19-14)13-16-18-3-10-25-16/h3,10-11H,1-2,4-9,12-13H2
• InChIKey: WLYFNFFKFBANPJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-3-[5-(1,3-thiazol-2-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propan-1-one
• IUPAC传统名: 1-(morpholin-4-yl)-3-[5-(1,3-thiazol-2-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propan-1-one
• 别名: 2-[3-(4-morpholinyl)-3-oxopropyl]-5-(1,3-thiazol-2-ylmethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.16302921
• LogD (pH = 7.4): -0.07568226
• Log P: -0.07444685
• 摩尔折射率: 106.7355 cm^3
• 极化性: 36.70281 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.44
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5