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

• ChemBase编号: 404994
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c12n(c(nn1)C)C(CN(C(=O)c1cc(c3ncc[nH]3)ccc1)C2)C
• Canonical SMILES: O=C(c1cccc(c1)c1ncc[nH]1)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C17H18N6O/c1-11-9-22(10-15-21-20-12(2)23(11)15)17(24)14-5-3-4-13(8-14)16-18-6-7-19-16/h3-8,11H,9-10H2,1-2H3,(H,18,19)
• InChIKey: JTCDHIRJBGXVLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}phenyl)-1H-imidazole
• IUPAC传统名: 2-(3-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}phenyl)-1H-imidazole
• 别名: 7-[3-(1H-imidazol-2-yl)benzoyl]-3,5-dimethyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyrazine

理论计算性质

JChem

• Acid pKa: 12.624065
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17671825
• LogD (pH = 7.4): 0.45953983
• Log P: 0.48804724
• 摩尔折射率: 101.884 cm^3
• 极化性: 34.17137 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.62
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 2