[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl){[5-(pyrrolidine-1-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amine

• ChemBase编号: 839386
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: c12n(nc(c1)CN(Cc1onc(c1)CC)C)CCN(C(=O)N1CCCC1)C2
• Canonical SMILES: CCc1noc(c1)CN(Cc1nn2c(c1)CN(CC2)C(=O)N1CCCC1)C
• InChI: InChI=1S/C19H28N6O2/c1-3-15-11-18(27-21-15)14-22(2)12-16-10-17-13-24(8-9-25(17)20-16)19(26)23-6-4-5-7-23/h10-11H,3-9,12-14H2,1-2H3
• InChIKey: ALNMQTCLIZUQMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.12404903
• LogD (pH = 7.4): 0.6863317
• Log P: 0.70127153
• 摩尔折射率: 114.8659 cm^3
• 极化性: 39.009422 Å^3
• 极化表面积: 70.64 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: 0
• Log P: 0.65
• LOG S: -2.47
• 极化表面积: 70.64 Å^2
• 可自由旋转的化学键: 5