methyl 4-{[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]methyl}benzoate

• ChemBase编号: 843008
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c1(c2n(ccn2)Cc2ccc(C(=O)OC)cc2)c(nc[nH]1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)Cn1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C16H16N4O2/c1-11-14(19-10-18-11)15-17-7-8-20(15)9-12-3-5-13(6-4-12)16(21)22-2/h3-8,10H,9H2,1-2H3,(H,18,19)
• InChIKey: YFOJVBDRQKTNMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]methyl}benzoate
• IUPAC传统名: methyl 4-{[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]methyl}benzoate
• 别名: methyl 4-[(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)methyl]benzoate

理论计算性质

JChem

• Acid pKa: 12.184301
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2057534
• LogD (pH = 7.4): 1.7504714
• Log P: 1.7640735
• 摩尔折射率: 93.0728 cm^3
• 极化性: 31.757893 Å^3
• 极化表面积: 72.8 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: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -3.31
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5