3-(4-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperazin-1-yl)-6-methylpyridazine

• ChemBase编号: 578922
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(n(c2ccc(cc2)OC)ccn1)CN1CCN(c2nnc(cc2)C)CC1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1CN1CCN(CC1)c1ccc(nn1)C
• InChI: InChI=1S/C20H24N6O/c1-16-3-8-19(23-22-16)25-13-11-24(12-14-25)15-20-21-9-10-26(20)17-4-6-18(27-2)7-5-17/h3-10H,11-15H2,1-2H3
• InChIKey: XQWHPPCRTRKFLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperazin-1-yl)-6-methylpyridazine
• IUPAC传统名: 3-(4-{[1-(4-methoxyphenyl)imidazol-2-yl]methyl}piperazin-1-yl)-6-methylpyridazine
• 别名: 3-(4-{[1-(4-methoxyphenyl)-1H-imidazol-2-yl]methyl}piperazin-1-yl)-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1367558
• LogD (pH = 7.4): 1.835187
• Log P: 1.8599274
• 摩尔折射率: 117.4993 cm^3
• 极化性: 40.64625 Å^3
• 极化表面积: 59.31 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: 5
• 质子供体: 0
• Log P: 1.54
• LOG S: -2.17
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5