1-(2,4-difluorophenyl)-4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazine

• ChemBase编号: 597435
• 分子式: C19H24F2N4O
• 平均质量: 362.4168664
• 单一同位素质量: 362.19181785
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCN(c2c(cc(cc2)F)F)CC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCN(CC1)c1ccc(cc1F)F)C)C
• InChI: InChI=1S/C19H24F2N4O/c1-13(2)10-15-12-18(23(3)22-15)19(26)25-8-6-24(7-9-25)17-5-4-14(20)11-16(17)21/h4-5,11-13H,6-10H2,1-3H3
• InChIKey: IVUVNZKQDCDWLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,4-difluorophenyl)-4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazine
• IUPAC传统名: 1-(2,4-difluorophenyl)-4-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperazine
• 别名: 1-(2,4-difluorophenyl)-4-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2061522
• LogD (pH = 7.4): 3.206236
• Log P: 3.2062368
• 摩尔折射率: 109.0601 cm^3
• 极化性: 35.793446 Å^3
• 极化表面积: 41.37 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: 2
• 质子供体: 0
• Log P: 1.74
• LOG S: -3.33
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4