1-{[1-(methoxymethyl)cyclopentyl]methyl}-5-(1-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 435642
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(c2n(cnc2c2ccccc2)CC2(COC)CCCC2)cn(nc1)C
• Canonical SMILES: COCC1(CCCC1)Cn1cnc(c1c1cnn(c1)C)c1ccccc1
• InChI: InChI=1S/C21H26N4O/c1-24-13-18(12-23-24)20-19(17-8-4-3-5-9-17)22-16-25(20)14-21(15-26-2)10-6-7-11-21/h3-5,8-9,12-13,16H,6-7,10-11,14-15H2,1-2H3
• InChIKey: NERJIDRPPBJUKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(methoxymethyl)cyclopentyl]methyl}-5-(1-methyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-{[1-(methoxymethyl)cyclopentyl]methyl}-5-(1-methylpyrazol-4-yl)-4-phenylimidazole
• 别名: 4-(1-{[1-(methoxymethyl)cyclopentyl]methyl}-4-phenyl-1H-imidazol-5-yl)-1-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3805525
• LogD (pH = 7.4): 3.514604
• Log P: 3.516685
• 摩尔折射率: 114.6588 cm^3
• 极化性: 42.29308 Å^3
• 极化表面积: 44.87 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: 3
• 质子供体: 0
• Log P: 3.52
• LOG S: -4.76
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 6