N-{4-fluoro-3-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]phenyl}propanamide

• ChemBase编号: 658240
• 分子式: C16H16FN5O
• 平均质量: 313.3295432
• 单一同位素质量: 313.13388838
• SMILES: c1(n(c2cc(NC(=O)CC)ccc2F)ccn1)c1n(ccn1)C
• Canonical SMILES: CCC(=O)Nc1ccc(c(c1)n1ccnc1c1nccn1C)F
• InChI: InChI=1S/C16H16FN5O/c1-3-14(23)20-11-4-5-12(17)13(10-11)22-9-7-19-16(22)15-18-6-8-21(15)2/h4-10H,3H2,1-2H3,(H,20,23)
• InChIKey: SVSWLNPEJKQXCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-fluoro-3-[2-(1-methyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]phenyl}propanamide
• IUPAC传统名: N-{4-fluoro-3-[2-(1-methylimidazol-2-yl)imidazol-1-yl]phenyl}propanamide
• 别名: N-[4-fluoro-3-(1'-methyl-1H,1'H-2,2'-biimidazol-1-yl)phenyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.286399
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2338526
• LogD (pH = 7.4): 2.3235836
• Log P: 2.3248796
• 摩尔折射率: 116.6312 cm^3
• 极化性: 31.98736 Å^3
• 极化表面积: 64.74 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: 2.66
• LOG S: -3.76
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 4