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

• ChemBase编号: 717486
• 分子式: C21H21N5O
• 平均质量: 359.42434
• 单一同位素质量: 359.17461032
• SMILES: c1(c2[nH]nc(c2)C)n(cnc1c1ccccc1)CC(Oc1cnccc1)C
• Canonical SMILES: Cc1n[nH]c(c1)c1n(cnc1c1ccccc1)CC(Oc1cccnc1)C
• InChI: InChI=1S/C21H21N5O/c1-15-11-19(25-24-15)21-20(17-7-4-3-5-8-17)23-14-26(21)13-16(2)27-18-9-6-10-22-12-18/h3-12,14,16H,13H2,1-2H3,(H,24,25)
• InChIKey: QKHUYEIKDBRXOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.776666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6843505
• LogD (pH = 7.4): 2.8744416
• Log P: 2.8772616
• 摩尔折射率: 104.6579 cm^3
• 极化性: 42.477806 Å^3
• 极化表面积: 68.62 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: 4
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.73
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6