(Z)-4-fluoro-N-methyl-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzene-1-carboximidamide

• ChemBase编号: 250434
• 分子式: C18H17FN4
• 平均质量: 308.3527832
• 单一同位素质量: 308.14372478
• SMILES: c1(n(nc(c1)C)c1ccccc1)/N=C(/c1ccc(cc1)F)\NC
• Canonical SMILES: CN/C(=N\c1cc(nn1c1ccccc1)C)/c1ccc(cc1)F
• InChI: InChI=1S/C18H17FN4/c1-13-12-17(23(22-13)16-6-4-3-5-7-16)21-18(20-2)14-8-10-15(19)11-9-14/h3-12H,1-2H3,(H,20,21)
• InChIKey: SHDACFGLZIXQGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (Z)-4-fluoro-N-methyl-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzene-1-carboximidamide
• IUPAC传统名: (Z)-4-fluoro-N-methyl-N'-(5-methyl-2-phenylpyrazol-3-yl)benzene-1-carboximidamide
• 别名: 4-fluoro-N-methyl-N'-(3-methyl-1-phenyl-1H-pyrazol-5-yl)benzenecarboximidamide

登记号

• MDL号: MFCD02708501
• PubChem SID: 164306344
• PubChem CID: 2322836

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9370884
• LogD (pH = 7.4): 2.8605847
• Log P: 3.6696024
• 摩尔折射率: 91.2016 cm^3
• 极化性: 33.92516 Å^3
• 极化表面积: 42.21 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: 227 - 228°C
• 疏水性(logP): 4.857

产品相关信息

• 纯度: 95%