(1S,2R)-1-[4-phenyl-5-(pyridin-4-yl)-1H-imidazol-1-yl]-2,3-dihydro-1H-inden-2-ol

• ChemBase编号: 471899
• 分子式: C23H19N3O
• 平均质量: 353.41646
• 单一同位素质量: 353.15281224
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccncc1)[C@@H]1[C@@H](Cc2c1cccc2)O
• Canonical SMILES: O[C@@H]1Cc2c([C@@H]1n1cnc(c1c1ccncc1)c1ccccc1)cccc2
• InChI: InChI=1S/C23H19N3O/c27-20-14-18-8-4-5-9-19(18)23(20)26-15-25-21(16-6-2-1-3-7-16)22(26)17-10-12-24-13-11-17/h1-13,15,20,23,27H,14H2/t20-,23+/m1/s1
• InChIKey: IMRYQTWORINETE-OFNKIYASSA-N

名称和登记号

名称

• IUPAC标准名: (1S,2R)-1-[4-phenyl-5-(pyridin-4-yl)-1H-imidazol-1-yl]-2,3-dihydro-1H-inden-2-ol
• IUPAC传统名: (1S,2R)-1-[4-phenyl-5-(pyridin-4-yl)imidazol-1-yl]-2,3-dihydro-1H-inden-2-ol
• 别名: (1S,2R)-1-(4-phenyl-5-pyridin-4-yl-1H-imidazol-1-yl)indan-2-ol

理论计算性质

JChem

• Acid pKa: 14.283602
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3979464
• LogD (pH = 7.4): 3.6506565
• Log P: 3.6548753
• 摩尔折射率: 105.0854 cm^3
• 极化性: 43.11142 Å^3
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.34
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 3