1-[(2-fluorophenyl)methyl]-4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperazine

• ChemBase编号: 837243
• 分子式: C19H25FN4O
• 平均质量: 344.4264032
• 单一同位素质量: 344.20123966
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCN(Cc2c(F)cccc2)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCN(CC1)Cc1ccccc1F)C
• InChI: InChI=1S/C19H25FN4O/c1-3-6-16-13-18(22(2)21-16)19(25)24-11-9-23(10-12-24)14-15-7-4-5-8-17(15)20/h4-5,7-8,13H,3,6,9-12,14H2,1-2H3
• InChIKey: YEQABPPOTIILCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 1.21
• LOG S: -2.75

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0319757
• LogD (pH = 7.4): 2.5949004
• Log P: 2.6098688
• 摩尔折射率: 108.4092 cm^3
• 极化性: 36.44332 Å^3
• 极化表面积: 41.37 Å^2