7-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine

• ChemBase编号: 449069
• 分子式: C18H26N4O2S
• 平均质量: 362.48964
• 单一同位素质量: 362.17764709
• SMILES: c12n(c(nn1)C)C(CN(C(=O)c1oc(c(c1)CSCCCC)C)C2)C
• Canonical SMILES: CCCCSCc1cc(oc1C)C(=O)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C18H26N4O2S/c1-5-6-7-25-11-15-8-16(24-13(15)3)18(23)21-9-12(2)22-14(4)19-20-17(22)10-21/h8,12H,5-7,9-11H2,1-4H3
• InChIKey: KUBGMTKTDUXTEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• IUPAC传统名: 7-{4-[(butylsulfanyl)methyl]-5-methylfuran-2-carbonyl}-3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine
• 别名: 7-{4-[(butylthio)methyl]-5-methyl-2-furoyl}-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): 1.9322358
• LogD (pH = 7.4): 1.932699
• Log P: 1.9327048
• 摩尔折射率: 102.7865 cm^3
• 极化性: 38.01815 Å^3
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.68
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6