3-[5-({2-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-imidazol-1-yl}methyl)-1,2-oxazol-3-yl]pyridine

• ChemBase编号: 500554
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(c2n(Cc3cc(no3)c3cnccc3)ccn2)n[nH]c(c1)CC(C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)c1nccn1Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C19H20N6O/c1-13(2)8-15-9-18(23-22-15)19-21-6-7-25(19)12-16-10-17(24-26-16)14-4-3-5-20-11-14/h3-7,9-11,13H,8,12H2,1-2H3,(H,22,23)
• InChIKey: MSTXOBQKCAVSIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-({2-[5-(2-methylpropyl)-1H-pyrazol-3-yl]-1H-imidazol-1-yl}methyl)-1,2-oxazol-3-yl]pyridine
• IUPAC传统名: 3-[5-({2-[5-(2-methylpropyl)-1H-pyrazol-3-yl]imidazol-1-yl}methyl)-1,2-oxazol-3-yl]pyridine
• 别名: 3-(5-{[2-(5-isobutyl-1H-pyrazol-3-yl)-1H-imidazol-1-yl]methyl}isoxazol-3-yl)pyridine

理论计算性质

JChem

• Acid pKa: 13.930118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9557567
• LogD (pH = 7.4): 3.069704
• Log P: 3.0713508
• 摩尔折射率: 109.6892 cm^3
• 极化性: 38.91236 Å^3
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -2.78
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 6