2-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1-(oxan-4-ylmethyl)-1H-imidazole

• ChemBase编号: 736547
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c2n(ccn2)CC2CCOCC2)c(n2nccc2)cc(cc1C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)c1nccn1CC1CCOCC1
• InChI: InChI=1S/C20H24N4O/c1-15-12-16(2)19(18(13-15)24-8-3-6-22-24)20-21-7-9-23(20)14-17-4-10-25-11-5-17/h3,6-9,12-13,17H,4-5,10-11,14H2,1-2H3
• InChIKey: KOZFZGZWEINQBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1189194
• LogD (pH = 7.4): 3.6220424
• Log P: 3.6376703
• 摩尔折射率: 110.7487 cm^3
• 极化性: 38.965195 Å^3
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.17
• LOG S: -4.36
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 4