2-(4-{1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}piperazin-1-yl)ethan-1-ol

• ChemBase编号: 488444
• 分子式: C21H23FN6O2
• 平均质量: 410.4447232
• 单一同位素质量: 410.18665223
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C)C(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1ccccc1F
• InChI: InChI=1S/C21H23FN6O2/c1-15-17(20(30)27-10-8-26(9-11-27)12-13-29)14-24-28(15)21-23-7-6-19(25-21)16-4-2-3-5-18(16)22/h2-7,14,29H,8-13H2,1H3
• InChIKey: ALJCVRAJZRIZDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593097
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5485702
• LogD (pH = 7.4): 1.5858809
• Log P: 1.644689
• 摩尔折射率: 112.3745 cm^3
• 极化性: 42.651752 Å^3
• 极化表面积: 87.38 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: 7
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.27
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5