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

• ChemBase编号: 844327
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(n(ccn1)CCn1nccc1)c1cc(c(cc1)O)CN(C)C
• Canonical SMILES: CN(Cc1cc(ccc1O)c1nccn1CCn1cccn1)C
• InChI: InChI=1S/C17H21N5O/c1-20(2)13-15-12-14(4-5-16(15)23)17-18-7-9-21(17)10-11-22-8-3-6-19-22/h3-9,12,23H,10-11,13H2,1-2H3
• InChIKey: OVKVNDKBLWGPOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9532123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6978192
• LogD (pH = 7.4): 0.31568763
• Log P: 0.8523894
• 摩尔折射率: 112.5271 cm^3
• 极化性: 34.98144 Å^3
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.15
• LOG S: -0.86
• 极化表面积: 59.11 Å^2
• 可自由旋转的化学键: 6