5-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl]-2-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 841273
• 分子式: C18H18N6O
• 平均质量: 334.37512
• 单一同位素质量: 334.15420923
• SMILES: n12c(nc(n2)C)[nH]c(cc1=O)Cc1c(n(nc1C)c1ccccc1)C
• Canonical SMILES: Cc1nc2n(n1)c(=O)cc([nH]2)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C18H18N6O/c1-11-16(12(2)23(21-11)15-7-5-4-6-8-15)9-14-10-17(25)24-18(20-14)19-13(3)22-24/h4-8,10H,9H2,1-3H3,(H,19,20,22)
• InChIKey: XGNWVKFDEYOEPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl]-2-methyl-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 5-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl]-2-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• Acid pKa: 10.530938
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1318383
• LogD (pH = 7.4): 3.1324606
• Log P: 3.1327825
• 摩尔折射率: 99.3864 cm^3
• 极化性: 35.797825 Å^3
• 极化表面积: 77.63 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: 1
• Log P: 0.74
• LOG S: -2.27
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 3