1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-4-[(3-fluorophenyl)methyl]piperazine

• ChemBase编号: 775235
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c1([nH]nc(c1C)CC)C(=O)N1CCN(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)N1CCN(CC1)Cc1cccc(c1)F
• InChI: InChI=1S/C18H23FN4O/c1-3-16-13(2)17(21-20-16)18(24)23-9-7-22(8-10-23)12-14-5-4-6-15(19)11-14/h4-6,11H,3,7-10,12H2,1-2H3,(H,20,21)
• InChIKey: CECPUGSJYFDEAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-4-methyl-1H-pyrazole-5-carbonyl)-4-[(3-fluorophenyl)methyl]piperazine
• IUPAC传统名: 1-(5-ethyl-4-methyl-2H-pyrazole-3-carbonyl)-4-[(3-fluorophenyl)methyl]piperazine
• 别名: 1-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)carbonyl]-4-(3-fluorobenzyl)piperazine

理论计算性质

JChem

• Acid pKa: 11.702255
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8220472
• LogD (pH = 7.4): 2.5315444
• Log P: 2.5550454
• 摩尔折射率: 93.6334 cm^3
• 极化性: 34.610676 Å^3
• 极化表面积: 52.23 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: 2.95
• LOG S: -4.13
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4