N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-{1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}acetamide

• ChemBase编号: 646895
• 分子式: C18H24N6O2
• 平均质量: 356.42216
• 单一同位素质量: 356.19607404
• SMILES: c1(c(n(nc1C)C(C)C)C)CN(C(=O)Cn1c(=O)c2n(cn1)ccc2)C
• Canonical SMILES: CN(C(=O)Cn1ncn2c(c1=O)ccc2)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C18H24N6O2/c1-12(2)24-14(4)15(13(3)20-24)9-21(5)17(25)10-23-18(26)16-7-6-8-22(16)11-19-23/h6-8,11-12H,9-10H2,1-5H3
• InChIKey: YHNOOGXLMMCTAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-{1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}acetamide
• IUPAC传统名: N-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-N-methyl-2-{1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl}acetamide
• 别名: N-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2(1H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.597391
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30267364
• LogD (pH = 7.4): 0.3046074
• Log P: 0.3046321
• 摩尔折射率: 110.3267 cm^3
• 极化性: 36.69047 Å^3
• 极化表面积: 75.73 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: 4
• 质子供体: 0
• Log P: 0.43
• LOG S: -2.17
• 极化表面积: 77.43 Å^2
• 可自由旋转的化学键: 5