N-{2-[2-(9-ethyl-9H-carbazol-3-yl)-1H-imidazol-1-yl]ethyl}acetamide

• ChemBase编号: 849704
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: n1(c2c(c3c1cccc3)cc(c1n(ccn1)CCNC(=O)C)cc2)CC
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)c1nccn1CCNC(=O)C
• InChI: InChI=1S/C21H22N4O/c1-3-25-19-7-5-4-6-17(19)18-14-16(8-9-20(18)25)21-23-11-13-24(21)12-10-22-15(2)26/h4-9,11,13-14H,3,10,12H2,1-2H3,(H,22,26)
• InChIKey: ARTTULRJMGBKBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(9-ethyl-9H-carbazol-3-yl)-1H-imidazol-1-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[2-(9-ethylcarbazol-3-yl)imidazol-1-yl]ethyl}acetamide
• 别名: N-{2-[2-(9-ethyl-9H-carbazol-3-yl)-1H-imidazol-1-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.834873
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2424827
• LogD (pH = 7.4): 2.8030663
• Log P: 2.8232088
• 摩尔折射率: 113.4642 cm^3
• 极化性: 42.397743 Å^3
• 极化表面积: 51.85 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: 2
• 质子供体: 1
• Log P: 2.84
• LOG S: -5.26
• 极化表面积: 51.85 Å^2
• 可自由旋转的化学键: 5