4-(4-{1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)-1H-pyrazole-4-carbonyl}piperazin-1-yl)phenol

• ChemBase编号: 528965
• 分子式: C26H25FN6O3
• 平均质量: 488.5135032
• 单一同位素质量: 488.19721691
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)COC)C(=O)N1CCN(c2ccc(cc2)O)CC1
• Canonical SMILES: COCc1c(cnn1c1nccc(n1)c1ccccc1F)C(=O)N1CCN(CC1)c1ccc(cc1)O
• InChI: InChI=1S/C26H25FN6O3/c1-36-17-24-21(25(35)32-14-12-31(13-15-32)18-6-8-19(34)9-7-18)16-29-33(24)26-28-11-10-23(30-26)20-4-2-3-5-22(20)27/h2-11,16,34H,12-15,17H2,1H3
• InChIKey: UVTJDLFFFFXYEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)-1H-pyrazole-4-carbonyl}piperazin-1-yl)phenol
• IUPAC传统名: 4-(4-{1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(methoxymethyl)pyrazole-4-carbonyl}piperazin-1-yl)phenol
• 别名: 4-(4-{[1-[4-(2-fluorophenyl)-2-pyrimidinyl]-5-(methoxymethyl)-1H-pyrazol-4-yl]carbonyl}-1-piperazinyl)phenol

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 1
• Log P: 1.81
• LOG S: -5.96
• 极化表面积: 96.61 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 10.298345
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.4889517
• LogD (pH = 7.4): 3.5176048
• Log P: 3.5185623
• 摩尔折射率: 134.8565 cm^3
• 极化性: 50.767612 Å^3
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 6