N-{2-[2-(3-chloro-5-fluorophenyl)-1H-imidazol-1-yl]ethyl}pyridine-4-carboxamide

• ChemBase编号: 558718
• 分子式: C17H14ClFN4O
• 平均质量: 344.7706632
• 单一同位素质量: 344.08401699
• SMILES: c1(c2cc(cc(c2)Cl)F)n(ccn1)CCNC(=O)c1ccncc1
• Canonical SMILES: Fc1cc(Cl)cc(c1)c1nccn1CCNC(=O)c1ccncc1
• InChI: InChI=1S/C17H14ClFN4O/c18-14-9-13(10-15(19)11-14)16-21-5-7-23(16)8-6-22-17(24)12-1-3-20-4-2-12/h1-5,7,9-11H,6,8H2,(H,22,24)
• InChIKey: RRTAYQQIDUACEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[2-(3-chloro-5-fluorophenyl)-1H-imidazol-1-yl]ethyl}pyridine-4-carboxamide
• IUPAC传统名: N-{2-[2-(3-chloro-5-fluorophenyl)imidazol-1-yl]ethyl}pyridine-4-carboxamide
• 别名: N-{2-[2-(3-chloro-5-fluorophenyl)-1H-imidazol-1-yl]ethyl}isonicotinamide

理论计算性质

JChem

• Acid pKa: 14.152756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9649888
• LogD (pH = 7.4): 2.4912283
• Log P: 2.5083334
• 摩尔折射率: 99.9395 cm^3
• 极化性: 34.184494 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.25
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5