1-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-5-(oxolan-3-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 838093
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(c(n(nc1C)CCC)C)Cn1c(c(nc1)c1ccccc1)C1COCC1
• Canonical SMILES: CCCn1nc(c(c1C)Cn1cnc(c1C1CCOC1)c1ccccc1)C
• InChI: InChI=1S/C22H28N4O/c1-4-11-26-17(3)20(16(2)24-26)13-25-15-23-21(18-8-6-5-7-9-18)22(25)19-10-12-27-14-19/h5-9,15,19H,4,10-14H2,1-3H3
• InChIKey: GFZKOPCSOKBYRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-5-(oxolan-3-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-5-(oxolan-3-yl)-4-phenylimidazole
• 别名: 3,5-dimethyl-4-{[4-phenyl-5-(tetrahydrofuran-3-yl)-1H-imidazol-1-yl]methyl}-1-propyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.88986
• LogD (pH = 7.4): 3.3240764
• Log P: 3.335651
• 摩尔折射率: 120.1983 cm^3
• 极化性: 42.49189 Å^3
• 极化表面积: 44.87 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: 3
• 质子供体: 0
• Log P: 2.88
• LOG S: -4.31
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 6