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

• ChemBase编号: 581698
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CC(=O)N(Cc2cc(F)ccc2)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCN(C(=O)C1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C19H23FN4O2/c1-3-5-16-11-17(22(2)21-16)19(26)24-9-8-23(18(25)13-24)12-14-6-4-7-15(20)10-14/h4,6-7,10-11H,3,5,8-9,12-13H2,1-2H3
• InChIKey: JNIKECAKMRGYHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.402405
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7095292
• LogD (pH = 7.4): 1.709616
• Log P: 1.709617
• 摩尔折射率: 108.0903 cm^3
• 极化性: 36.171974 Å^3
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.2
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 5