2-[(dimethylamino)methyl]-4-{1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-imidazol-2-yl}phenol

• ChemBase编号: 389674
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1(c(ncc1)c1cc(c(cc1)O)CN(C)C)Cc1cn(nc1)C
• Canonical SMILES: CN(Cc1cc(ccc1O)c1nccn1Cc1cnn(c1)C)C
• InChI: InChI=1S/C17H21N5O/c1-20(2)12-15-8-14(4-5-16(15)23)17-18-6-7-22(17)11-13-9-19-21(3)10-13/h4-10,23H,11-12H2,1-3H3
• InChIKey: GTYZXYWZHDBJGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9498873
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7630187
• LogD (pH = 7.4): 0.24048556
• Log P: 0.7741044
• 摩尔折射率: 113.0507 cm^3
• 极化性: 34.979897 Å^3
• 极化表面积: 59.11 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: 1
• Log P: 0.62
• LOG S: -0.41
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 5