1-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2-(4-methyl-1H-imidazol-5-yl)-1H-imidazole

• ChemBase编号: 555152
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(c2c(nc[nH]2)C)n([C@H]2[C@H](OCc3ccccc3)CCC2)ccn1
• Canonical SMILES: Cc1nc[nH]c1c1nccn1[C@@H]1CCC[C@H]1OCc1ccccc1
• InChI: InChI=1S/C19H22N4O/c1-14-18(22-13-21-14)19-20-10-11-23(19)16-8-5-9-17(16)24-12-15-6-3-2-4-7-15/h2-4,6-7,10-11,13,16-17H,5,8-9,12H2,1H3,(H,21,22)/t16-,17-/m1/s1
• InChIKey: LHOQTNBLHAQHRY-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2-(4-methyl-1H-imidazol-5-yl)-1H-imidazole
• IUPAC传统名: 1-[(1R,2R)-2-(benzyloxy)cyclopentyl]-2-(5-methyl-3H-imidazol-4-yl)imidazole
• 别名: 1-[(1R,2R)-2-(benzyloxy)cyclopentyl]-5'-methyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.18262
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1674433
• LogD (pH = 7.4): 2.6700857
• Log P: 2.6835213
• 摩尔折射率: 103.5734 cm^3
• 极化性: 36.511875 Å^3
• 极化表面积: 55.73 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: 3.18
• LOG S: -4.27
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5