3-(dimethyl-1,2-oxazol-4-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}propanamide

• ChemBase编号: 418635
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: n12nc(cc1CNCC2)CNC(=O)CCc1c(onc1C)C
• Canonical SMILES: O=C(CCc1c(C)noc1C)NCc1cc2n(n1)CCNC2
• InChI: InChI=1S/C15H21N5O2/c1-10-14(11(2)22-19-10)3-4-15(21)17-8-12-7-13-9-16-5-6-20(13)18-12/h7,16H,3-6,8-9H2,1-2H3,(H,17,21)
• InChIKey: XDMUNALERGGWOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1,2-oxazol-4-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}propanamide
• IUPAC传统名: 3-(dimethyl-1,2-oxazol-4-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}propanamide
• 别名: 3-(3,5-dimethylisoxazol-4-yl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.792554
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3865886
• LogD (pH = 7.4): -0.71820766
• Log P: -0.2915968
• 摩尔折射率: 94.019 cm^3
• 极化性: 31.089727 Å^3
• 极化表面积: 84.98 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: 2
• Log P: -1.26
• LOG S: -1.65
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 5