2-{3-[2-(6-methylpyridin-2-yl)-1H-imidazol-1-yl]phenyl}acetic acid

• ChemBase编号: 631301
• 分子式: C17H15N3O2
• 平均质量: 293.3199
• 单一同位素质量: 293.11642674
• SMILES: c1(n(c2cc(CC(=O)O)ccc2)ccn1)c1nc(ccc1)C
• Canonical SMILES: OC(=O)Cc1cccc(c1)n1ccnc1c1cccc(n1)C
• InChI: InChI=1S/C17H15N3O2/c1-12-4-2-7-15(19-12)17-18-8-9-20(17)14-6-3-5-13(10-14)11-16(21)22/h2-10H,11H2,1H3,(H,21,22)
• InChIKey: UMUBKDCPBROUFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(6-methylpyridin-2-yl)-1H-imidazol-1-yl]phenyl}acetic acid
• IUPAC传统名: {3-[2-(6-methylpyridin-2-yl)imidazol-1-yl]phenyl}acetic acid
• 别名: {3-[2-(6-methylpyridin-2-yl)-1H-imidazol-1-yl]phenyl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.195508
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3522007
• LogD (pH = 7.4): -0.35385624
• Log P: 2.4434488
• 摩尔折射率: 102.4782 cm^3
• 极化性: 32.74897 Å^3
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.09
• LOG S: -3.58
• 极化表面积: 68.01 Å^2
• 可自由旋转的化学键: 4