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

• ChemBase编号: 661706
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCc1onc(c1)CCC
• Canonical SMILES: CCCc1noc(c1)CNC(=O)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H23N5O2/c1-2-3-13-9-15(23-20-13)11-18-16(22)5-4-12-8-14-10-17-6-7-21(14)19-12/h8-9,17H,2-7,10-11H2,1H3,(H,18,22)
• InChIKey: IPPVOKVALCBHAZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.26
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2
• Log P: -0.66

JChem

• 摩尔折射率: 98.0731 cm^3
• 极化性: 32.99819 Å^3
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7459446
• LogD (pH = 7.4): -0.072122045
• Log P: 0.36639157
• Acid pKa: 13.460485