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

• ChemBase编号: 350194
• 分子式: C17H25N5O3
• 平均质量: 347.4121
• 单一同位素质量: 347.19573969
• SMILES: c1(c(onc1C)C)CN1Cc2n(nc(c2)CCC(=O)NCCO)CC1
• Canonical SMILES: OCCNC(=O)CCc1cc2n(n1)CCN(C2)Cc1c(C)noc1C
• InChI: InChI=1S/C17H25N5O3/c1-12-16(13(2)25-20-12)11-21-6-7-22-15(10-21)9-14(19-22)3-4-17(24)18-5-8-23/h9,23H,3-8,10-11H2,1-2H3,(H,18,24)
• InChIKey: XLCQQTULORAWHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.089526
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3584386
• LogD (pH = 7.4): -0.82002705
• Log P: -0.8062068
• 摩尔折射率: 105.7044 cm^3
• 极化性: 35.41043 Å^3
• 极化表面积: 96.42 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.73
• LOG S: -1.57
• 极化表面积: 96.42 Å^2
• 可自由旋转的化学键: 7