4-{4-phenyl-1-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-imidazol-5-yl}benzonitrile

• ChemBase编号: 569266
• 分子式: C24H24N4O
• 平均质量: 384.47356
• 单一同位素质量: 384.19501141
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(C#N)cc1)[C@@H]1[C@@H](N2CCCC2)COC1
• Canonical SMILES: N#Cc1ccc(cc1)c1c(ncn1[C@H]1COC[C@@H]1N1CCCC1)c1ccccc1
• InChI: InChI=1S/C24H24N4O/c25-14-18-8-10-20(11-9-18)24-23(19-6-2-1-3-7-19)26-17-28(24)22-16-29-15-21(22)27-12-4-5-13-27/h1-3,6-11,17,21-22H,4-5,12-13,15-16H2/t21-,22-/m0/s1
• InChIKey: XTNGLPUTCZBZNM-VXKWHMMOSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-phenyl-1-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]-1H-imidazol-5-yl}benzonitrile
• IUPAC传统名: 4-{5-phenyl-3-[(3R,4R)-4-(pyrrolidin-1-yl)oxolan-3-yl]imidazol-4-yl}benzonitrile
• 别名: 4-{4-phenyl-1-[(3R*,4R*)-4-pyrrolidin-1-yltetrahydrofuran-3-yl]-1H-imidazol-5-yl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.4869137
• LogD (pH = 7.4): 2.1547956
• Log P: 3.8603258
• 摩尔折射率: 113.384 cm^3
• 极化性: 46.372353 Å^3
• 极化表面积: 54.08 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: 0
• Log P: 5.29
• LOG S: -5.78
• 极化表面积: 54.08 Å^2
• 可自由旋转的化学键: 4