5-fluoro-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-1H-indole-2-carboxamide

• ChemBase编号: 860978
• 分子式: C17H19FN4O
• 平均质量: 314.3573632
• 单一同位素质量: 314.15428947
• SMILES: c1(C(NC(=O)c2[nH]c3c(c2)cc(cc3)F)C(C)C)n(ccn1)C
• Canonical SMILES: CC(C(c1nccn1C)NC(=O)c1cc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C17H19FN4O/c1-10(2)15(16-19-6-7-22(16)3)21-17(23)14-9-11-8-12(18)4-5-13(11)20-14/h4-10,15,20H,1-3H3,(H,21,23)
• InChIKey: QOLAMRDHXIESRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-fluoro-N-[2-methyl-1-(1-methylimidazol-2-yl)propyl]-1H-indole-2-carboxamide
• 别名: 5-fluoro-N-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.42566
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0614343
• LogD (pH = 7.4): 2.5532534
• Log P: 2.5681324
• 摩尔折射率: 86.4941 cm^3
• 极化性: 33.555256 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 2.96
• LOG S: -4.02
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4