5-(4-fluoro-2-methoxyphenyl)-4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]-1H-imidazole

• ChemBase编号: 467517
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: c1(n(cnc1c1ccccc1)C[C@@H]1NCCC1)c1c(cc(cc1)F)OC
• Canonical SMILES: COc1cc(F)ccc1c1n(cnc1c1ccccc1)C[C@H]1CCCN1
• InChI: InChI=1S/C21H22FN3O/c1-26-19-12-16(22)9-10-18(19)21-20(15-6-3-2-4-7-15)24-14-25(21)13-17-8-5-11-23-17/h2-4,6-7,9-10,12,14,17,23H,5,8,11,13H2,1H3/t17-/m1/s1
• InChIKey: SKTKNWHUIVJZGZ-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluoro-2-methoxyphenyl)-4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]-1H-imidazole
• IUPAC传统名: 5-(4-fluoro-2-methoxyphenyl)-4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]imidazole
• 别名: 5-(4-fluoro-2-methoxyphenyl)-4-phenyl-1-[(2R)-pyrrolidin-2-ylmethyl]-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.41487965
• LogD (pH = 7.4): 0.67289287
• Log P: 3.7649457
• 摩尔折射率: 100.3026 cm^3
• 极化性: 41.170105 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: 3.36
• LOG S: -3.63
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5