1-benzyl-4-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-1H-pyrazole

• ChemBase编号: 497171
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c12n(c(nn1)C)C(CN(C(=O)c1cn(nc1)Cc1ccccc1)C2)C
• Canonical SMILES: O=C(c1cnn(c1)Cc1ccccc1)N1CC(C)n2c(C1)nnc2C
• InChI: InChI=1S/C18H20N6O/c1-13-9-22(12-17-21-20-14(2)24(13)17)18(25)16-8-19-23(11-16)10-15-6-4-3-5-7-15/h3-8,11,13H,9-10,12H2,1-2H3
• InChIKey: HYHIDCMSPVFTLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-4-{3,5-dimethyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}-1H-pyrazole
• IUPAC传统名: 1-benzyl-4-{3,5-dimethyl-5H,6H,8H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl}pyrazole
• 别名: 7-[(1-benzyl-1H-pyrazol-4-yl)carbonyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7335996
• LogD (pH = 7.4): 0.7340741
• Log P: 0.7340802
• 摩尔折射率: 107.3436 cm^3
• 极化性: 35.270996 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.24
• LOG S: -2.76
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 3