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

• ChemBase编号: 569320
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: c12n(nc(c1)CN1CCOCC1)CCN(C2)C(=O)CCc1c(onc1C)C
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)CN1CCOCC1)CCc1c(C)noc1C
• InChI: InChI=1S/C19H27N5O3/c1-14-18(15(2)27-21-14)3-4-19(25)23-5-6-24-17(13-23)11-16(20-24)12-22-7-9-26-10-8-22/h11H,3-10,12-13H2,1-2H3
• InChIKey: OOZWFHCWCJZCEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-ylmethyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-1-[2-(morpholin-4-ylmethyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl]propan-1-one
• 别名: 5-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-2-(4-morpholinylmethyl)-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): -0.09504544
• LogD (pH = 7.4): 0.09360384
• Log P: 0.09662674
• 摩尔折射率: 113.2849 cm^3
• 极化性: 38.506012 Å^3
• 极化表面积: 76.63 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: 6
• 质子供体: 0
• Log P: -0.77
• LOG S: -2.58
• 极化表面积: 76.63 Å^2
• 可自由旋转的化学键: 5