3-[(2-{3-[1-(dimethylamino)ethyl]phenyl}-1H-imidazol-1-yl)methyl]benzoic acid

• ChemBase编号: 617356
• 分子式: C21H23N3O2
• 平均质量: 349.42622
• 单一同位素质量: 349.17902699
• SMILES: n1(c(ncc1)c1cc(C(N(C)C)C)ccc1)Cc1cc(C(=O)O)ccc1
• Canonical SMILES: CN(C(c1cccc(c1)c1nccn1Cc1cccc(c1)C(=O)O)C)C
• InChI: InChI=1S/C21H23N3O2/c1-15(23(2)3)17-7-5-8-18(13-17)20-22-10-11-24(20)14-16-6-4-9-19(12-16)21(25)26/h4-13,15H,14H2,1-3H3,(H,25,26)
• InChIKey: FWWFITMSIFAOMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-{3-[1-(dimethylamino)ethyl]phenyl}-1H-imidazol-1-yl)methyl]benzoic acid
• IUPAC传统名: 3-[(2-{3-[1-(dimethylamino)ethyl]phenyl}imidazol-1-yl)methyl]benzoic acid
• 别名: 3-[(2-{3-[1-(dimethylamino)ethyl]phenyl}-1H-imidazol-1-yl)methyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.032443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6013623
• LogD (pH = 7.4): 1.101472
• Log P: 1.098837
• 摩尔折射率: 113.8414 cm^3
• 极化性: 39.985126 Å^3
• 极化表面积: 58.36 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: 3.06
• LOG S: -4.36
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6