1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-5-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 648161
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(n(cnc1c1ccccc1)CC1CN(CC1)CCOC)c1n(ccn1)C
• Canonical SMILES: COCCN1CCC(C1)Cn1cnc(c1c1nccn1C)c1ccccc1
• InChI: InChI=1S/C21H27N5O/c1-24-11-9-22-21(24)20-19(18-6-4-3-5-7-18)23-16-26(20)15-17-8-10-25(14-17)12-13-27-2/h3-7,9,11,16-17H,8,10,12-15H2,1-2H3
• InChIKey: JVSQLXDDIKTZLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-5-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-5-(1-methylimidazol-2-yl)-4-phenylimidazole
• 别名: 3'-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-1-methyl-5'-phenyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5175098
• LogD (pH = 7.4): -0.06999486
• Log P: 2.1989243
• 摩尔折射率: 118.1171 cm^3
• 极化性: 43.114788 Å^3
• 极化表面积: 48.11 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: 0
• Log P: 2.19
• LOG S: -2.73
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 7