2-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-1-{1-oxaspiro[4.4]nonan-3-yl}-1H-imidazole

• ChemBase编号: 591140
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(n(C2CC3(OC2)CCCC3)ccn1)c1cc(Cn2nccc2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1Cn1cccn1)c1nccn1C1COC2(C1)CCCC2
• InChI: InChI=1S/C22H26N4O2/c1-27-20-6-5-17(13-18(20)15-25-11-4-9-24-25)21-23-10-12-26(21)19-14-22(28-16-19)7-2-3-8-22/h4-6,9-13,19H,2-3,7-8,14-16H2,1H3
• InChIKey: BVLFFTYDVQWZQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-methoxy-3-(1H-pyrazol-1-ylmethyl)phenyl]-1-{1-oxaspiro[4.4]nonan-3-yl}-1H-imidazole
• IUPAC传统名: 2-[4-methoxy-3-(pyrazol-1-ylmethyl)phenyl]-1-{1-oxaspiro[4.4]nonan-3-yl}imidazole
• 别名: 1-{2-methoxy-5-[1-(1-oxaspiro[4.4]non-3-yl)-1H-imidazol-2-yl]benzyl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6738734
• LogD (pH = 7.4): 3.2554543
• Log P: 3.277581
• 摩尔折射率: 128.9032 cm^3
• 极化性: 41.96903 Å^3
• 极化表面积: 54.1 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.51
• LOG S: -4.1
• 极化表面积: 54.1 Å^2
• 可自由旋转的化学键: 5