1-{[1-(methoxymethyl)cyclopropyl]methyl}-5-(1-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 496177
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: c1(n(cnc1c1ccccc1)CC1(CC1)COC)c1n(ccn1)C
• Canonical SMILES: COCC1(CC1)Cn1cnc(c1c1nccn1C)c1ccccc1
• InChI: InChI=1S/C19H22N4O/c1-22-11-10-20-18(22)17-16(15-6-4-3-5-7-15)21-14-23(17)12-19(8-9-19)13-24-2/h3-7,10-11,14H,8-9,12-13H2,1-2H3
• InChIKey: ZMJOCWOVXJMXIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.365326
• LogD (pH = 7.4): 2.6763294
• Log P: 2.6824384
• 摩尔折射率: 104.3703 cm^3
• 极化性: 37.9014 Å^3
• 极化表面积: 44.87 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: 0
• Log P: 2.78
• LOG S: -3.92
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 6