4-(1-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1H-imidazol-2-yl)-3,5-dimethyl-1,2-oxazole

• ChemBase编号: 666491
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(c2n(Cc3cn(nc3)c3cc(OC)ccc3)ccn2)c(onc1C)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)Cn1ccnc1c1c(C)noc1C
• InChI: InChI=1S/C19H19N5O2/c1-13-18(14(2)26-22-13)19-20-7-8-23(19)11-15-10-21-24(12-15)16-5-4-6-17(9-16)25-3/h4-10,12H,11H2,1-3H3
• InChIKey: ORRQQTGOCYJBPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1H-imidazol-2-yl)-3,5-dimethyl-1,2-oxazole
• IUPAC传统名: 4-(1-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}imidazol-2-yl)-3,5-dimethyl-1,2-oxazole
• 别名: 4-(1-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1H-imidazol-2-yl)-3,5-dimethylisoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.180519
• LogD (pH = 7.4): 2.4462137
• Log P: 2.4513195
• 摩尔折射率: 109.6318 cm^3
• 极化性: 37.87745 Å^3
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.57
• LOG S: -3.09
• 极化表面积: 70.9 Å^2
• 可自由旋转的化学键: 5