1-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-2-(2-ethoxyphenyl)-1H-imidazole

• ChemBase编号: 696415
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: c1(n(Cc2cc3c(nc2)CCC3)ccn1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nccn1Cc1cnc2c(c1)CCC2
• InChI: InChI=1S/C20H21N3O/c1-2-24-19-9-4-3-7-17(19)20-21-10-11-23(20)14-15-12-16-6-5-8-18(16)22-13-15/h3-4,7,9-13H,2,5-6,8,14H2,1H3
• InChIKey: WWXREOVTMZMUGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-2-(2-ethoxyphenyl)-1H-imidazole
• IUPAC传统名: 1-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-2-(2-ethoxyphenyl)imidazole
• 别名: 3-{[2-(2-ethoxyphenyl)-1H-imidazol-1-yl]methyl}-6,7-dihydro-5H-cyclopenta[b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6589746
• LogD (pH = 7.4): 3.6611335
• Log P: 3.690761
• 摩尔折射率: 105.136 cm^3
• 极化性: 36.88622 Å^3
• 极化表面积: 39.94 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: 3.17
• LOG S: -2.94
• 极化表面积: 39.94 Å^2
• 可自由旋转的化学键: 5