3-(3-chloro-1,2-oxazol-5-yl)-1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}propan-1-one

• ChemBase编号: 839849
• 分子式: C13H16ClN5O2
• 平均质量: 309.75144
• 单一同位素质量: 309.09925246
• SMILES: c12n(c(nn1)C)C(CN(C2)C(=O)CCc1cc(no1)Cl)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)CCc1onc(c1)Cl
• InChI: InChI=1S/C13H16ClN5O2/c1-8-6-18(7-12-16-15-9(2)19(8)12)13(20)4-3-10-5-11(14)17-21-10/h5,8H,3-4,6-7H2,1-2H3
• InChIKey: RDAQBTVFIRWMTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-chloro-1,2-oxazol-5-yl)-1-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}propan-1-one
• IUPAC传统名: 3-(3-chloro-1,2-oxazol-5-yl)-1-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}propan-1-one
• 别名: 7-[3-(3-chloroisoxazol-5-yl)propanoyl]-3,5-dimethyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

理论计算性质

JChem

• 摩尔折射率: 79.8196 cm^3
• 极化性: 29.077332 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.041127246
• LogD (pH = 7.4): -0.040663943
• Log P: -0.04065803

Provided by Chembridge

• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0
• Log P: -0.25
• LOG S: -2.56