2-{[3-(dimethyl-1,2-oxazol-4-yl)propanamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide

• ChemBase编号: 506868
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: c12n(nc(c1)CNC(=O)CCc1c(onc1C)C)CCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(CCc1c(C)noc1C)NCc1cc2n(n1)CCN(C2)C(=O)N(C)C
• InChI: InChI=1S/C18H26N6O3/c1-12-16(13(2)27-21-12)5-6-17(25)19-10-14-9-15-11-23(18(26)22(3)4)7-8-24(15)20-14/h9H,5-8,10-11H2,1-4H3,(H,19,25)
• InChIKey: DYQZSZLVBPTEKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(dimethyl-1,2-oxazol-4-yl)propanamido]methyl}-N,N-dimethyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• IUPAC传统名: 2-{[3-(dimethyl-1,2-oxazol-4-yl)propanamido]methyl}-N,N-dimethyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carboxamide
• 别名: 2-({[3-(3,5-dimethylisoxazol-4-yl)propanoyl]amino}methyl)-N,N-dimethyl-6,7-dihydropyrazolo[1,5-a]pyrazine-5(4H)-carboxamide

理论计算性质

JChem

• Acid pKa: 14.888206
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.56792945
• LogD (pH = 7.4): -0.567849
• Log P: -0.56784797
• 摩尔折射率: 112.055 cm^3
• 极化性: 37.55885 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: 5
• 质子供体: 1
• Log P: -0.85
• LOG S: -2.51
• 极化表面积: 96.5 Å^2
• 可自由旋转的化学键: 5