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

• ChemBase编号: 387943
• 分子式: C12H17N7O
• 平均质量: 275.30968
• 单一同位素质量: 275.1494582
• SMILES: c12n(c(nn1)C)C(CN(C(=O)CCn1ncnc1)C2)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)CCn1cncn1
• InChI: InChI=1S/C12H17N7O/c1-9-5-17(6-11-16-15-10(2)19(9)11)12(20)3-4-18-8-13-7-14-18/h7-9H,3-6H2,1-2H3
• InChIKey: KLAYOXCTKFPUSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.6202116
• LogD (pH = 7.4): -1.6195084
• Log P: -1.6194994
• 摩尔折射率: 85.4329 cm^3
• 极化性: 27.001167 Å^3
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -1.7
• LOG S: -1.07
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 3