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

• ChemBase编号: 759153
• 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(Cc1ncsc1)CC2
• Canonical SMILES: O=C(N1CCOCC1)CCc1nn2c(c1)CN(CC2)Cc1cscn1
• InChI: InChI=1S/C17H23N5O2S/c23-17(21-5-7-24-8-6-21)2-1-14-9-16-11-20(3-4-22(16)19-14)10-15-12-25-13-18-15/h9,12-13H,1-8,10-11H2
• InChIKey: ACRNRJWRCKXZON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(morpholin-4-yl)-3-[5-(1,3-thiazol-4-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-4-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-4-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): -0.12998025
• LogD (pH = 7.4): -0.06700645
• Log P: -0.06614141
• 摩尔折射率: 106.8863 cm^3
• 极化性: 36.70028 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: -0.89
• LOG S: -2.38
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 5