2-[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-1H-imidazole

• ChemBase编号: 599709
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(c2n(CC3OCCOC3)ccn2)c(n2nccc2)c(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)c1nccn1CC1OCCOC1)n1cccn1
• InChI: InChI=1S/C19H22N4O2/c1-14-10-15(2)18(23-6-3-4-21-23)17(11-14)19-20-5-7-22(19)12-16-13-24-8-9-25-16/h3-7,10-11,16H,8-9,12-13H2,1-2H3
• InChIKey: HJFLTSRDIJKWOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3,5-dimethyl-2-(1H-pyrazol-1-yl)phenyl]-1-(1,4-dioxan-2-ylmethyl)-1H-imidazole
• IUPAC传统名: 2-[3,5-dimethyl-2-(pyrazol-1-yl)phenyl]-1-(1,4-dioxan-2-ylmethyl)imidazole
• 别名: 1-{2-[1-(1,4-dioxan-2-ylmethyl)-1H-imidazol-2-yl]-4,6-dimethylphenyl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.525862
• LogD (pH = 7.4): 2.9966147
• Log P: 3.0101745
• 摩尔折射率: 107.2434 cm^3
• 极化性: 37.797085 Å^3
• 极化表面积: 54.1 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: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.75
• 极化表面积: 54.1 Å^2
• 可自由旋转的化学键: 4