4-phenyl-5-[2-(prop-2-yn-1-yloxy)phenyl]-1-(pyrrolidin-3-yl)-1H-imidazole

• ChemBase编号: 671971
• 分子式: C22H21N3O
• 平均质量: 343.42164
• 单一同位素质量: 343.16846231
• SMILES: c1(n(cnc1c1ccccc1)C1CCNC1)c1c(OCC#C)cccc1
• Canonical SMILES: C#CCOc1ccccc1c1c(ncn1C1CNCC1)c1ccccc1
• InChI: InChI=1S/C22H21N3O/c1-2-14-26-20-11-7-6-10-19(20)22-21(17-8-4-3-5-9-17)24-16-25(22)18-12-13-23-15-18/h1,3-11,16,18,23H,12-15H2
• InChIKey: UZGJLFSFNFCEMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-5-[2-(prop-2-yn-1-yloxy)phenyl]-1-(pyrrolidin-3-yl)-1H-imidazole
• IUPAC传统名: 4-phenyl-5-[2-(prop-2-yn-1-yloxy)phenyl]-1-(pyrrolidin-3-yl)imidazole
• 别名: 4-phenyl-5-[2-(prop-2-yn-1-yloxy)phenyl]-1-pyrrolidin-3-yl-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.0062671285
• LogD (pH = 7.4): 0.29748452
• Log P: 3.3329642
• 摩尔折射率: 103.0218 cm^3
• 极化性: 42.35929 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.24
• LOG S: -4.32
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 6