N-(2-{4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-1-yl}ethyl)acetamide

• ChemBase编号: 498159
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: n1c(c(n(c1)CCNC(=O)C)CCn1nccc1)c1ccccc1
• Canonical SMILES: CC(=O)NCCn1cnc(c1CCn1cccn1)c1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-15(24)19-10-13-22-14-20-18(16-6-3-2-4-7-16)17(22)8-12-23-11-5-9-21-23/h2-7,9,11,14H,8,10,12-13H2,1H3,(H,19,24)
• InChIKey: CQUOYZYEDKJJDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-1-yl}ethyl)acetamide
• IUPAC传统名: N-(2-{4-phenyl-5-[2-(pyrazol-1-yl)ethyl]imidazol-1-yl}ethyl)acetamide
• 别名: N-(2-{4-phenyl-5-[2-(1H-pyrazol-1-yl)ethyl]-1H-imidazol-1-yl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.73668
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.72544456
• LogD (pH = 7.4): 1.2483948
• Log P: 1.2656844
• 摩尔折射率: 104.3262 cm^3
• 极化性: 36.59604 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7