2-{1-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1H-imidazol-2-yl}-1-(4-methoxyphenyl)-1H-imidazole

• ChemBase编号: 423901
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(c2n(CC3(CN(CC3)C)C)ccn2)n(c2ccc(cc2)OC)ccn1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1c1nccn1CC1(C)CCN(C1)C
• InChI: InChI=1S/C20H25N5O/c1-20(8-11-23(2)14-20)15-24-12-9-21-18(24)19-22-10-13-25(19)16-4-6-17(26-3)7-5-16/h4-7,9-10,12-13H,8,11,14-15H2,1-3H3
• InChIKey: SSMSGXNMEPZTLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1H-imidazol-2-yl}-1-(4-methoxyphenyl)-1H-imidazole
• IUPAC传统名: 2-{1-[(1,3-dimethylpyrrolidin-3-yl)methyl]imidazol-2-yl}-1-(4-methoxyphenyl)imidazole
• 别名: 1-[(1,3-dimethylpyrrolidin-3-yl)methyl]-1'-(4-methoxyphenyl)-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7815811
• LogD (pH = 7.4): 0.5854304
• Log P: 2.6630068
• 摩尔折射率: 133.3003 cm^3
• 极化性: 39.95235 Å^3
• 极化表面积: 48.11 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: 0
• Log P: 3.77
• LOG S: -3.97
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 5