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

• ChemBase编号: 382069
• 分子式: C16H18N8O
• 平均质量: 338.36712
• 单一同位素质量: 338.16035724
• SMILES: c12n(c(nn1)C)C(CN(C(=O)c1ccc(c3nn(nn3)C)cc1)C2)C
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C16H18N8O/c1-10-8-23(9-14-18-17-11(2)24(10)14)16(25)13-6-4-12(5-7-13)15-19-21-22(3)20-15/h4-7,10H,8-9H2,1-3H3
• InChIKey: FOGLPLGGUBPPCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}phenyl)-2-methyl-2H-1,2,3,4-tetrazole
• IUPAC传统名: 5-(4-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}phenyl)-2-methyl-1,2,3,4-tetrazole
• 别名: 3,5-dimethyl-7-[4-(2-methyl-2H-tetrazol-5-yl)benzoyl]-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): 0.7717598
• LogD (pH = 7.4): 0.7722227
• Log P: 0.7722286
• 摩尔折射率: 116.4058 cm^3
• 极化性: 34.22559 Å^3
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -0.61
• LOG S: -2.46
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 2