N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

• ChemBase编号: 414934
• 分子式: C16H16FN5O2
• 平均质量: 329.3289432
• 单一同位素质量: 329.128803
• SMILES: n1(c(c(cn1)C(NC(=O)c1[nH]c(=O)[nH]c1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NC(=O)c1c[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C16H16FN5O2/c1-9(20-15(23)14-8-18-16(24)21-14)13-7-19-22(10(13)2)12-5-3-4-11(17)6-12/h3-9H,1-2H3,(H,20,23)(H2,18,21,24)
• InChIKey: KSAIUOSNQVEGON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide
• IUPAC传统名: N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}-2-oxo-1,3-dihydroimidazole-4-carboxamide
• 别名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-2-oxo-2,3-dihydro-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.129058
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2454268
• LogD (pH = 7.4): 1.2381924
• Log P: 1.2456146
• 摩尔折射率: 87.128 cm^3
• 极化性: 32.513405 Å^3
• 极化表面积: 88.05 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: 3
• Log P: 2.43
• LOG S: -3.68
• 极化表面积: 95.57 Å^2
• 可自由旋转的化学键: 4