1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(3-methoxybenzoyl)piperazine

• ChemBase编号: 377131
• 分子式: C22H22F2N4O2
• 平均质量: 412.4324864
• 单一同位素质量: 412.1710824
• SMILES: c1(c(c2c(cc(cc2)F)F)n[nH]c1)CN1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)Cc1c[nH]nc1c1ccc(cc1F)F
• InChI: InChI=1S/C22H22F2N4O2/c1-30-18-4-2-3-15(11-18)22(29)28-9-7-27(8-10-28)14-16-13-25-26-21(16)19-6-5-17(23)12-20(19)24/h2-6,11-13H,7-10,14H2,1H3,(H,25,26)
• InChIKey: CALBIKUWJJOBSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(3-methoxybenzoyl)piperazine
• IUPAC传统名: 1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(3-methoxybenzoyl)piperazine
• 别名: 1-{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(3-methoxybenzoyl)piperazine

理论计算性质

JChem

• Acid pKa: 14.180381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5493474
• LogD (pH = 7.4): 3.2826457
• Log P: 3.3078232
• 摩尔折射率: 110.9401 cm^3
• 极化性: 42.36245 Å^3
• 极化表面积: 61.46 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: 4
• 质子供体: 1
• Log P: 3.52
• LOG S: -3.87
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 4