4-ethyl-2-({4-phenyl-5-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-imidazol-1-yl}methyl)-1,3-thiazole

• ChemBase编号: 847779
• 分子式: C21H21N5S
• 平均质量: 375.48994
• 单一同位素质量: 375.1517667
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2nc(cs2)CC)cn(nc1)CC=C
• Canonical SMILES: C=CCn1ncc(c1)c1n(cnc1c1ccccc1)Cc1scc(n1)CC
• InChI: InChI=1S/C21H21N5S/c1-3-10-26-12-17(11-23-26)21-20(16-8-6-5-7-9-16)22-15-25(21)13-19-24-18(4-2)14-27-19/h3,5-9,11-12,14-15H,1,4,10,13H2,2H3
• InChIKey: GUUFOLMWZGOUDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-2-({4-phenyl-5-[1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-1H-imidazol-1-yl}methyl)-1,3-thiazole
• IUPAC传统名: 4-ethyl-2-({4-phenyl-5-[1-(prop-2-en-1-yl)pyrazol-4-yl]imidazol-1-yl}methyl)-1,3-thiazole
• 别名: 2-{[5-(1-allyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-4-ethyl-1,3-thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.001604
• LogD (pH = 7.4): 4.124334
• Log P: 4.126202
• 摩尔折射率: 120.1199 cm^3
• 极化性: 43.904457 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.72
• LOG S: -6.82
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 7