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

• ChemBase编号: 361672
• 分子式: C18H24N4OS
• 平均质量: 344.47436
• 单一同位素质量: 344.16708241
• SMILES: c12n(c(nn1)C)C(CN(C2)C(=O)CSCc1cc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(CSCC(=O)N2CC(C)n3c(C2)nnc3C)cc(c1)C
• InChI: InChI=1S/C18H24N4OS/c1-12-5-13(2)7-16(6-12)10-24-11-18(23)21-8-14(3)22-15(4)19-20-17(22)9-21/h5-7,14H,8-11H2,1-4H3
• InChIKey: YTHZQYDOKAIPDN-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}-2-{[(3,5-dimethylphenyl)methyl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-2-{[(3,5-dimethylphenyl)methyl]sulfanyl}ethanone
• 别名: 7-{[(3,5-dimethylbenzyl)thio]acetyl}-3,5-dimethyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.988216
• LogD (pH = 7.4): 1.9886792
• Log P: 1.9886851
• 摩尔折射率: 100.3815 cm^3
• 极化性: 37.581383 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.96
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4