1-ethyl-N-[(5-fluoro-1H-indol-2-yl)methyl]-N,5-dimethyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 644493
• 分子式: C17H19FN4O
• 平均质量: 314.3573632
• 单一同位素质量: 314.15428947
• SMILES: c1(C(=O)N(Cc2[nH]c3c(c2)cc(cc3)F)C)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N(Cc1cc2c([nH]1)ccc(c2)F)C
• InChI: InChI=1S/C17H19FN4O/c1-4-22-11(2)15(9-19-22)17(23)21(3)10-14-8-12-7-13(18)5-6-16(12)20-14/h5-9,20H,4,10H2,1-3H3
• InChIKey: MJDGXGWQSQXAPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(5-fluoro-1H-indol-2-yl)methyl]-N,5-dimethyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-ethyl-N-[(5-fluoro-1H-indol-2-yl)methyl]-N,5-dimethylpyrazole-4-carboxamide
• 别名: 1-ethyl-N-[(5-fluoro-1H-indol-2-yl)methyl]-N,5-dimethyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.722325
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1413617
• LogD (pH = 7.4): 2.141405
• Log P: 2.1414058
• 摩尔折射率: 99.5245 cm^3
• 极化性: 33.468727 Å^3
• 极化表面积: 53.92 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: 1
• Log P: 2.52
• LOG S: -3.65
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4