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

• ChemBase编号: 519734
• 分子式: C17H18FN5O
• 平均质量: 327.3561232
• 单一同位素质量: 327.14953844
• SMILES: c1(c2n(ccn2)CCC(=O)Nc2cc(c(cc2)F)C)nc(c[nH]1)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)F)CCn1ccnc1c1[nH]cc(n1)C
• InChI: InChI=1S/C17H18FN5O/c1-11-9-13(3-4-14(11)18)22-15(24)5-7-23-8-6-19-17(23)16-20-10-12(2)21-16/h3-4,6,8-10H,5,7H2,1-2H3,(H,20,21)(H,22,24)
• InChIKey: BYJVIJNFAATDQL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.646808
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1663735
• LogD (pH = 7.4): 2.2971056
• Log P: 2.2990885
• 摩尔折射率: 110.8417 cm^3
• 极化性: 33.08969 Å^3
• 极化表面积: 75.6 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: 2
• Log P: 3.05
• LOG S: -4.19
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 5