3-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-4,5,6,7-tetrahydro-1,2-benzoxazole

• ChemBase编号: 747254
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: c1(noc2c1CCCC2)C(=O)N1Cc2n(c(nn2)C)C(C1)C
• Canonical SMILES: O=C(c1noc2c1CCCC2)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C15H19N5O2/c1-9-7-19(8-13-17-16-10(2)20(9)13)15(21)14-11-5-3-4-6-12(11)22-18-14/h9H,3-8H2,1-2H3
• InChIKey: ZQPQRCUYIWJDPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-4,5,6,7-tetrahydro-1,2-benzoxazole
• IUPAC传统名: 3-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-4,5,6,7-tetrahydro-1,2-benzoxazole
• 别名: 3,5-dimethyl-7-(4,5,6,7-tetrahydro-1,2-benzisoxazol-3-ylcarbonyl)-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.54802155
• LogD (pH = 7.4): 0.5484847
• Log P: 0.5484906
• 摩尔折射率: 82.4113 cm^3
• 极化性: 29.653023 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.67
• LOG S: -2.14
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 1