N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-[(Z)-N'-hydroxycarbamimidoyl]acetamide

• ChemBase编号: 232163
• 分子式: C14H17N5O3
• 平均质量: 303.31648
• 单一同位素质量: 303.13313943
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NC(=O)C/C(=N/O)/N
• Canonical SMILES: O/N=C(/CC(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C)\N
• InChI: InChI=1S/C14H17N5O3/c1-9-13(16-12(20)8-11(15)17-22)14(21)19(18(9)2)10-6-4-3-5-7-10/h3-7,22H,8H2,1-2H3,(H2,15,17)(H,16,20)
• InChIKey: AYLZLERRZYVVHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-[(Z)-N'-hydroxycarbamimidoyl]acetamide
• IUPAC传统名: N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-[(Z)-N'-hydroxycarbamimidoyl]acetamide
• 别名: N-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-2-(N-hydroxycarbamimidoyl)-acetamide

登记号

• MDL号: MFCD04621493
• PubChem SID: 164288073
• PubChem CID: 9660991

理论计算性质

• Acid pKa: 9.994621
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.71566355
• LogD (pH = 7.4): -0.6957524
• Log P: -0.6942545
• 摩尔折射率: 81.5956 cm^3
• 极化性: 30.244888 Å^3
• 极化表面积: 111.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.86

产品相关信息

• 纯度: 95%