3-{1-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]-4-phenyl-1H-imidazol-5-yl}benzonitrile

• ChemBase编号: 316428
• 分子式: C23H24N4O
• 平均质量: 372.46286
• 单一同位素质量: 372.19501141
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(C#N)ccc1)[C@H]1CN(C[C@@H]1O)C(C)C
• Canonical SMILES: N#Cc1cccc(c1)c1c(ncn1[C@H]1CN(C[C@@H]1O)C(C)C)c1ccccc1
• InChI: InChI=1S/C23H24N4O/c1-16(2)26-13-20(21(28)14-26)27-15-25-22(18-8-4-3-5-9-18)23(27)19-10-6-7-17(11-19)12-24/h3-11,15-16,20-21,28H,13-14H2,1-2H3/t20-,21-/m0/s1
• InChIKey: UZPJMHMKXVNLSV-SFTDATJTSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3S,4S)-4-hydroxy-1-(propan-2-yl)pyrrolidin-3-yl]-4-phenyl-1H-imidazol-5-yl}benzonitrile
• IUPAC传统名: 3-{3-[(3S,4S)-4-hydroxy-1-isopropylpyrrolidin-3-yl]-5-phenylimidazol-4-yl}benzonitrile
• 别名: 3-{1-[(3S*,4S*)-4-hydroxy-1-isopropylpyrrolidin-3-yl]-4-phenyl-1H-imidazol-5-yl}benzonitrile

理论计算性质

JChem

• Acid pKa: 14.107657
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.16501538
• LogD (pH = 7.4): 1.7665651
• Log P: 3.584785
• 摩尔折射率: 110.2592 cm^3
• 极化性: 45.192726 Å^3
• 极化表面积: 65.08 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: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.98
• 极化表面积: 65.08 Å^2
• 可自由旋转的化学键: 4