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

• ChemBase编号: 781920
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c12n(c(nn1)C)C(CN(C2)C(=O)CCc1n(ncc1)C)C
• Canonical SMILES: O=C(N1CC(C)n2c(C1)nnc2C)CCc1ccnn1C
• InChI: InChI=1S/C14H20N6O/c1-10-8-19(9-13-17-16-11(2)20(10)13)14(21)5-4-12-6-7-15-18(12)3/h6-7,10H,4-5,8-9H2,1-3H3
• InChIKey: VZWVUVPXPWEHRF-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-(1-methyl-1H-pyrazol-5-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-(2-methylpyrazol-3-yl)propan-1-one
• 别名: 3,5-dimethyl-7-[3-(1-methyl-1H-pyrazol-5-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.80215365
• LogD (pH = 7.4): -0.8015726
• Log P: -0.80156523
• 摩尔折射率: 91.4149 cm^3
• 极化性: 29.595776 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: -0.76
• LOG S: -1.96
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3