2-{2-methyl-7-oxo-6H,7H-pyrazolo[1,5-d][1,2,4]triazin-3-yl}-N,N-bis(propan-2-yl)benzamide

• ChemBase编号: 574927
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n12c(c(c(n1)C)c1c(C(=O)N(C(C)C)C(C)C)cccc1)cn[nH]c2=O
• Canonical SMILES: CC(N(C(=O)c1ccccc1c1c(C)nn2c1cn[nH]c2=O)C(C)C)C
• InChI: InChI=1S/C19H23N5O2/c1-11(2)23(12(3)4)18(25)15-9-7-6-8-14(15)17-13(5)22-24-16(17)10-20-21-19(24)26/h6-12H,1-5H3,(H,21,26)
• InChIKey: JFLODZFUZVNRRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-7-oxo-6H,7H-pyrazolo[1,5-d][1,2,4]triazin-3-yl}-N,N-bis(propan-2-yl)benzamide
• IUPAC传统名: N,N-diisopropyl-2-{2-methyl-7-oxo-6H-pyrazolo[1,5-d][1,2,4]triazin-3-yl}benzamide
• 别名: N,N-diisopropyl-2-(2-methyl-7-oxo-6,7-dihydropyrazolo[1,5-d][1,2,4]triazin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.041351
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3349178
• LogD (pH = 7.4): 2.334917
• Log P: 2.334918
• 摩尔折射率: 101.5453 cm^3
• 极化性: 38.60077 Å^3
• 极化表面积: 79.59 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: 1.0
• LOG S: -2.63
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 4