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

• ChemBase编号: 769999
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: c1(C(=O)N(C(c2cnccc2)CCCC)C)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: CCCCC(N(C(=O)c1c[nH]nc1c1cccc(c1)F)C)c1cccnc1
• InChI: InChI=1S/C21H23FN4O/c1-3-4-10-19(16-8-6-11-23-13-16)26(2)21(27)18-14-24-25-20(18)15-7-5-9-17(22)12-15/h5-9,11-14,19H,3-4,10H2,1-2H3,(H,24,25)
• InChIKey: UNGXFJLIOAJOFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.528461
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0176115
• LogD (pH = 7.4): 4.0849614
• Log P: 4.0862355
• 摩尔折射率: 104.1983 cm^3
• 极化性: 40.314655 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.81
• LOG S: -2.97
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7