4-(3-{2-[4-(diethylamino)phenyl]ethenyl}-1-phenyl-4,5-dihydro-1H-pyrazol-5-yl)-N,N-diethylaniline

• ChemBase编号: 146050
• 分子式: C31H38N4
• 平均质量: 466.66022
• 单一同位素质量: 466.30964724
• SMILES: CCN(CC)c1ccc(cc1)/C=C/C1=NN(C(C1)c1ccc(cc1)N(CC)CC)c1ccccc1
• Canonical SMILES: CCN(c1ccc(cc1)/C=C/C1=NN(C(C1)c1ccc(cc1)N(CC)CC)c1ccccc1)CC
• InChI: InChI=1S/C31H38N4/c1-5-33(6-2)28-20-15-25(16-21-28)14-19-27-24-31(35(32-27)30-12-10-9-11-13-30)26-17-22-29(23-18-26)34(7-3)8-4/h9-23,31H,5-8,24H2,1-4H3
• InChIKey: BZKRKPGZABEOSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{2-[4-(diethylamino)phenyl]ethenyl}-1-phenyl-4,5-dihydro-1H-pyrazol-5-yl)-N,N-diethylaniline
• IUPAC传统名: 4-(5-{2-[4-(diethylamino)phenyl]ethenyl}-2-phenyl-3,4-dihydropyrazol-3-yl)-N,N-diethylaniline
• 别名: 4-[2-[5-[4-(二乙氨基)苯基]-4,5-二氢-1-苯基-1H-吡唑-3-基]乙烯基]-N,N-二乙苯胺; 4-[2-[5-[4-(Diethylamino)phenyl]-4,5-dihydro-1-phenyl-1H-pyrazol-3-yl]ethenyl]-N,N-diethylaniline

登记号

• CAS号: 57609-72-0
• EC号: 260-848-4
• MDL号: MFCD00142686
• PubChem SID: 24869977; 162240249
• PubChem CID: 6286388

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.5276175
• LogD (pH = 7.4): 6.1497293
• Log P: 7.993394
• 摩尔折射率: 162.4287 cm^3
• 极化性: 56.792774 Å^3
• 极化表面积: 22.08 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 128-131 °C(lit.)
• 紫外吸收波长: λmax 381 nm

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• Empirical Formula (Hill Notation): C31H38N4

详细说明

Sigma Aldrich - 462462

包装
1 g in glass bottle