5-(dimethyl-1,3-oxazole-5-carbonyl)-N-[2-(dimethylamino)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 517740
• 分子式: C17H24N6O3
• 平均质量: 360.41086
• 单一同位素质量: 360.19098866
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)NCCN(C)C)CC2)c(nc(o1)C)C
• Canonical SMILES: CN(CCNC(=O)c1nn2c(c1)CN(CC2)C(=O)c1oc(nc1C)C)C
• InChI: InChI=1S/C17H24N6O3/c1-11-15(26-12(2)19-11)17(25)22-7-8-23-13(10-22)9-14(20-23)16(24)18-5-6-21(3)4/h9H,5-8,10H2,1-4H3,(H,18,24)
• InChIKey: KYOSCUWCQHIYJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(dimethyl-1,3-oxazole-5-carbonyl)-N-[2-(dimethylamino)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-(dimethyl-1,3-oxazole-5-carbonyl)-N-[2-(dimethylamino)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-5-[(2,4-dimethyl-1,3-oxazol-5-yl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.044397
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.1205654
• LogD (pH = 7.4): -2.371981
• Log P: -1.2328138
• 摩尔折射率: 107.5956 cm^3
• 极化性: 35.71159 Å^3
• 极化表面积: 96.5 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: 1
• Log P: -3.48
• LOG S: -0.17
• 极化表面积: 96.5 Å^2
• 可自由旋转的化学键: 5