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

• ChemBase编号: 645992
• 分子式: C19H24F2N4O
• 平均质量: 362.4168664
• 单一同位素质量: 362.19181785
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCN(Cc2cc(c(cc2)F)F)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCN(CC1)Cc1ccc(c(c1)F)F)C
• InChI: InChI=1S/C19H24F2N4O/c1-3-4-15-12-18(23(2)22-15)19(26)25-9-7-24(8-10-25)13-14-5-6-16(20)17(21)11-14/h5-6,11-12H,3-4,7-10,13H2,1-2H3
• InChIKey: BJYLMGIJBKYUAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3,4-difluorophenyl)methyl]-4-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)piperazine
• IUPAC传统名: 1-[(3,4-difluorophenyl)methyl]-4-(2-methyl-5-propylpyrazole-3-carbonyl)piperazine
• 别名: 1-(3,4-difluorobenzyl)-4-[(1-methyl-3-propyl-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): 2.4548504
• LogD (pH = 7.4): 2.7472186
• Log P: 2.7525706
• 摩尔折射率: 108.6256 cm^3
• 极化性: 36.155094 Å^3
• 极化表面积: 41.37 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: 1.17
• LOG S: -2.84
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 5