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

• ChemBase编号: 356432
• 分子式: C19H18N6O2
• 平均质量: 362.38522
• 单一同位素质量: 362.14912385
• SMILES: n1(c(=O)c2n(cn1)ccc2)CC(=O)N(Cc1cn(nc1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1cnn(c1)c1ccccc1)C)Cn1ncn2c(c1=O)ccc2
• InChI: InChI=1S/C19H18N6O2/c1-22(11-15-10-20-24(12-15)16-6-3-2-4-7-16)18(26)13-25-19(27)17-8-5-9-23(17)14-21-25/h2-10,12,14H,11,13H2,1H3
• InChIKey: QPQBZSOJYBSFAP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-{1-oxo-1H,2H-pyrrolo[1,2-d][1,2,4]triazin-2-yl}-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide
• IUPAC传统名: N-methyl-2-{1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl}-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
• 别名: N-methyl-2-(1-oxopyrrolo[1,2-d][1,2,4]triazin-2(1H)-yl)-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.597587
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.85810053
• LogD (pH = 7.4): 0.85827386
• Log P: 0.85827607
• 摩尔折射率: 100.8764 cm^3
• 极化性: 37.958588 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: 0.57
• LOG S: -2.33
• 极化表面积: 77.43 Å^2
• 可自由旋转的化学键: 5