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

• ChemBase编号: 250435
• 分子式: C20H19FN4
• 平均质量: 334.3900632
• 单一同位素质量: 334.15937485
• SMILES: c1(n(nc(c1)C)c1ccccc1)/N=C(/NC1CC1)\c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)/C(=N\c1cc(nn1c1ccccc1)C)/NC1CC1
• InChI: InChI=1S/C20H19FN4/c1-14-13-19(25(24-14)18-5-3-2-4-6-18)23-20(22-17-11-12-17)15-7-9-16(21)10-8-15/h2-10,13,17H,11-12H2,1H3,(H,22,23)
• InChIKey: QHRHOIKZOUKRBC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD07366405
• PubChem SID: 164306345
• PubChem CID: 7131089

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.407796
• LogD (pH = 7.4): 3.3605196
• Log P: 4.135167
• 摩尔折射率: 98.4128 cm^3
• 极化性: 36.880096 Å^3
• 极化表面积: 42.21 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): 5.211

产品相关信息

• 纯度: 95%