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

• ChemBase编号: 590923
• 分子式: C18H21N5O
• 平均质量: 323.39224
• 单一同位素质量: 323.17461032
• SMILES: c1(c2n(cnc2)CC)c(ncn1CCNC(=O)C)c1ccccc1
• Canonical SMILES: CCn1cncc1c1n(CCNC(=O)C)cnc1c1ccccc1
• InChI: InChI=1S/C18H21N5O/c1-3-22-12-19-11-16(22)18-17(15-7-5-4-6-8-15)21-13-23(18)10-9-20-14(2)24/h4-8,11-13H,3,9-10H2,1-2H3,(H,20,24)
• InChIKey: QAMMQSNAFXVDRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(1-ethyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[5-(3-ethylimidazol-4-yl)-4-phenylimidazol-1-yl]ethyl}acetamide
• 别名: N-[2-(3'-ethyl-5-phenyl-3H,3'H-4,4'-biimidazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.899204
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.62619513
• LogD (pH = 7.4): 1.0671843
• Log P: 1.082632
• 摩尔折射率: 93.5586 cm^3
• 极化性: 38.061867 Å^3
• 极化表面积: 64.74 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: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.96
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6