2-[(dimethylamino)methyl]-4-{1-[3-(1H-1,2,4-triazol-1-yl)phenyl]-1H-imidazol-2-yl}phenol

• ChemBase编号: 793567
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1(c(ncc1)c1cc(c(cc1)O)CN(C)C)c1cc(n2ncnc2)ccc1
• Canonical SMILES: CN(Cc1cc(ccc1O)c1nccn1c1cccc(c1)n1ncnc1)C
• InChI: InChI=1S/C20H20N6O/c1-24(2)12-16-10-15(6-7-19(16)27)20-22-8-9-25(20)17-4-3-5-18(11-17)26-14-21-13-23-26/h3-11,13-14,27H,12H2,1-2H3
• InChIKey: MHCGBXGJJVAZPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(dimethylamino)methyl]-4-{1-[3-(1H-1,2,4-triazol-1-yl)phenyl]-1H-imidazol-2-yl}phenol
• IUPAC传统名: 2-[(dimethylamino)methyl]-4-{1-[3-(1,2,4-triazol-1-yl)phenyl]imidazol-2-yl}phenol
• 别名: 2-[(dimethylamino)methyl]-4-{1-[3-(1H-1,2,4-triazol-1-yl)phenyl]-1H-imidazol-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.913589
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.71758354
• LogD (pH = 7.4): 1.1655419
• Log P: 1.6670622
• 摩尔折射率: 127.1674 cm^3
• 极化性: 41.550037 Å^3
• 极化表面积: 72.0 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: 1
• Log P: 2.93
• LOG S: -2.74
• 极化表面积: 72.0 Å^2
• 可自由旋转的化学键: 5