2-chloro-5-(3-chlorophenyl)-6-{[(R)-(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}pyridine-3-carbonitrile

• ChemBase编号: 4607
• 分子式: C25H17Cl2N5O
• 平均质量: 474.34138
• 单一同位素质量: 473.08101555
• SMILES: O([C@H](c1ccc(cc1)C#N)c1cncn1C)Cc1nc(c(cc1c1cc(ccc1)Cl)C#N)Cl
• Canonical SMILES: N#Cc1ccc(cc1)[C@H](c1cncn1C)OCc1nc(Cl)c(cc1c1cccc(c1)Cl)C#N
• InChI: InChI=1S/C25H17Cl2N5O/c1-32-15-30-13-23(32)24(17-7-5-16(11-28)6-8-17)33-14-22-21(10-19(12-29)25(27)31-22)18-3-2-4-20(26)9-18/h2-10,13,15,24H,14H2,1H3/t24-/m1/s1
• InChIKey: JVWHVGIRXILXMU-XMMPIXPASA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-(3-chlorophenyl)-6-{[(R)-(4-cyanophenyl)(1-methyl-1H-imidazol-5-yl)methoxy]methyl}pyridine-3-carbonitrile
• IUPAC传统名: 2-chloro-5-(3-chlorophenyl)-6-{[(R)-(4-cyanophenyl)(3-methylimidazol-4-yl)methoxy]methyl}pyridine-3-carbonitrile
• 别名: 2-CHLORO-5-(3-CHLORO-PHENYL)-6-[(4-CYANO-PHENYL)-(3-METHYL-3H-IMIDAZOL-4-YL)- METHOXYMETHYL]-NICOTINONITRILE

登记号

• PubChem SID: 99443424; 160968039
• PubChem CID: 5287467

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.5980144
• LogD (pH = 7.4): 5.0118732
• Log P: 5.0344267
• 摩尔折射率: 128.8207 cm^3
• 极化性: 49.97268 Å^3
• 极化表面积: 87.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: 4.27
• LOG S: -4.67
• 溶解度: 1.02e-02 g/l

详细说明

DrugBank - DB06953

Drug information: experimental