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

• ChemBase编号: 494825
• 分子式: C18H21FN8O
• 平均质量: 384.4107432
• 单一同位素质量: 384.18223555
• SMILES: c12n(c(nn1)C)C(CN(C2)C(=O)CCCn1nc(nn1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)c1nnn(n1)CCCC(=O)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C18H21FN8O/c1-12-10-25(11-16-21-20-13(2)27(12)16)17(28)4-3-9-26-23-18(22-24-26)14-5-7-15(19)8-6-14/h5-8,12H,3-4,9-11H2,1-2H3
• InChIKey: AZEMEOXIFWOPDY-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}-4-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]butan-1-one
• IUPAC传统名: 1-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl}-4-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]butan-1-one
• 别名: 7-{4-[5-(4-fluorophenyl)-2H-tetrazol-2-yl]butanoyl}-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: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3384043
• LogD (pH = 7.4): 1.3388674
• Log P: 1.3388733
• 摩尔折射率: 124.905 cm^3
• 极化性: 37.901653 Å^3
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.86
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 5