1-cyclopentyl-5-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-1H-imidazole

• ChemBase编号: 622259
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: c1(n(cnc1)C1CCCC1)CN1C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C1CCCN1Cc1cncn1C1CCCC1
• InChI: InChI=1S/C20H27N3O/c1-24-19-9-4-6-16(12-19)20-10-5-11-22(20)14-18-13-21-15-23(18)17-7-2-3-8-17/h4,6,9,12-13,15,17,20H,2-3,5,7-8,10-11,14H2,1H3
• InChIKey: PWFQAQQALLDCRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}-1H-imidazole
• IUPAC传统名: 1-cyclopentyl-5-{[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl}imidazole
• 别名: 1-cyclopentyl-5-{[2-(3-methoxyphenyl)-1-pyrrolidinyl]methyl}-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0573597
• LogD (pH = 7.4): 2.67019
• Log P: 3.326918
• 摩尔折射率: 97.0299 cm^3
• 极化性: 37.66114 Å^3
• 极化表面积: 30.29 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: 2.61
• LOG S: -2.79
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5