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

• ChemBase编号: 847598
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(CN(C(=O)CCc2nn3c(c2)CNCC3)C)c(onc1C)C
• Canonical SMILES: CN(C(=O)CCc1cc2n(n1)CCNC2)Cc1c(C)noc1C
• InChI: InChI=1S/C16H23N5O2/c1-11-15(12(2)23-19-11)10-20(3)16(22)5-4-13-8-14-9-17-6-7-21(14)18-13/h8,17H,4-7,9-10H2,1-3H3
• InChIKey: WQLUKAGNJHQCNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.3878522
• LogD (pH = 7.4): -0.7139903
• Log P: -0.27547666
• 摩尔折射率: 99.0141 cm^3
• 极化性: 32.92277 Å^3
• 极化表面积: 76.19 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: -0.87
• LOG S: -2.08
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 5