(E)-N-{[3-methyl-1-phenyl-5-(pyrrolidin-1-yl)-1H-pyrazol-4-yl]methylidene}hydroxylamine

• ChemBase编号: 233569
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: n1(c(c(c(n1)C)/C=N/O)N1CCCC1)c1ccccc1
• Canonical SMILES: O/N=C/c1c(C)nn(c1N1CCCC1)c1ccccc1
• InChI: InChI=1S/C15H18N4O/c1-12-14(11-16-20)15(18-9-5-6-10-18)19(17-12)13-7-3-2-4-8-13/h2-4,7-8,11,20H,5-6,9-10H2,1H3/b16-11+
• InChIKey: FQPQCDCWEZMGBC-LFIBNONCSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N-{[3-methyl-1-phenyl-5-(pyrrolidin-1-yl)-1H-pyrazol-4-yl]methylidene}hydroxylamine
• IUPAC传统名: (E)-N-{[3-methyl-1-phenyl-5-(pyrrolidin-1-yl)pyrazol-4-yl]methylidene}hydroxylamine
• 别名: 3-methyl-1-phenyl-5-pyrrolidin-1-yl-1H-pyrazole-4-carbaldehyde oxime

登记号

• MDL号: MFCD04621464
• PubChem SID: 164289479
• PubChem CID: 6904170

理论计算性质

• Acid pKa: 9.885455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5121517
• LogD (pH = 7.4): 2.5140843
• Log P: 2.515549
• 摩尔折射率: 80.6398 cm^3
• 极化性: 30.189268 Å^3
• 极化表面积: 53.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 235 - 237°C
• 疏水性(logP): 2.681

产品相关信息

• 纯度: 95%