3-(4-fluorophenyl)-N-methyl-N-[1-(pyridin-3-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 545843
• 分子式: C18H17FN4O
• 平均质量: 324.3521832
• 单一同位素质量: 324.1386394
• SMILES: c1(C(=O)N(C(c2cnccc2)C)C)cc(n[nH]1)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)N(C(c1cccnc1)C)C
• InChI: InChI=1S/C18H17FN4O/c1-12(14-4-3-9-20-11-14)23(2)18(24)17-10-16(21-22-17)13-5-7-15(19)8-6-13/h3-12H,1-2H3,(H,21,22)
• InChIKey: GPYROTSXMDWRAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-fluorophenyl)-N-methyl-N-[1-(pyridin-3-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(4-fluorophenyl)-N-methyl-N-[1-(pyridin-3-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(4-fluorophenyl)-N-methyl-N-[1-(3-pyridinyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.399
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.525643
• LogD (pH = 7.4): 2.5893943
• Log P: 2.5945766
• 摩尔折射率: 90.3498 cm^3
• 极化性: 34.787308 Å^3
• 极化表面积: 61.88 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: 0.81
• LOG S: -0.96
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4