ethyl (1R,2S)-2-{4-phenyl-1-[3-(pyridin-3-yl)propyl]-1H-imidazol-5-yl}cyclopropane-1-carboxylate

• ChemBase编号: 699144
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: [C@@H]1(c2c(ncn2CCCc2cnccc2)c2ccccc2)[C@@H](C1)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@H]1C[C@@H]1c1n(CCCc2cccnc2)cnc1c1ccccc1
• InChI: InChI=1S/C23H25N3O2/c1-2-28-23(27)20-14-19(20)22-21(18-10-4-3-5-11-18)25-16-26(22)13-7-9-17-8-6-12-24-15-17/h3-6,8,10-12,15-16,19-20H,2,7,9,13-14H2,1H3/t19-,20+/m0/s1
• InChIKey: ZGONQMCBCKASKK-VQTJNVASSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (1R,2S)-2-{4-phenyl-1-[3-(pyridin-3-yl)propyl]-1H-imidazol-5-yl}cyclopropane-1-carboxylate
• IUPAC传统名: ethyl (1R,2S)-2-{5-phenyl-3-[3-(pyridin-3-yl)propyl]imidazol-4-yl}cyclopropane-1-carboxylate
• 别名: ethyl (1R*,2S*)-2-[4-phenyl-1-(3-pyridin-3-ylpropyl)-1H-imidazol-5-yl]cyclopropanecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1478148
• LogD (pH = 7.4): 3.689675
• Log P: 3.7003353
• 摩尔折射率: 108.5861 cm^3
• 极化性: 43.257748 Å^3
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.98
• LOG S: -4.04
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 9