methyl 2-{4-phenyl-5-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}acetate

• ChemBase编号: 331530
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(n2nccc2)ccc1)CC(=O)OC
• Canonical SMILES: COC(=O)Cn1cnc(c1c1cccc(c1)n1cccn1)c1ccccc1
• InChI: InChI=1S/C21H18N4O2/c1-27-19(26)14-24-15-22-20(16-7-3-2-4-8-16)21(24)17-9-5-10-18(13-17)25-12-6-11-23-25/h2-13,15H,14H2,1H3
• InChIKey: NBRYNNYUTOOAEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{4-phenyl-5-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}acetate
• IUPAC传统名: methyl 2-{4-phenyl-5-[3-(pyrazol-1-yl)phenyl]imidazol-1-yl}acetate
• 别名: methyl {4-phenyl-5-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}acetate

理论计算性质

JChem

• 极化表面积: 61.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1772265
• LogD (pH = 7.4): 3.384824
• Log P: 3.38845
• 摩尔折射率: 102.9028 cm^3
• 极化性: 42.473255 Å^3

Provided by Chembridge

• 极化表面积: 61.94 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 0
• Log P: 3.55
• LOG S: -4.84