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

• ChemBase编号: 692414
• 分子式: C24H29FN6O2
• 平均质量: 452.5244632
• 单一同位素质量: 452.23360242
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)C(C)C)C(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)c1cnn(c1C(C)C)c1ncc(c(n1)c1ccc(cc1)F)C
• InChI: InChI=1S/C24H29FN6O2/c1-16(2)22-20(23(33)30-10-8-29(9-11-30)12-13-32)15-27-31(22)24-26-14-17(3)21(28-24)18-4-6-19(25)7-5-18/h4-7,14-16,32H,8-13H2,1-3H3
• InChIKey: ICPLNBKMSDHXJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-(propan-2-yl)-1H-pyrazole-4-carbonyl}piperazin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{1-[4-(4-fluorophenyl)-5-methylpyrimidin-2-yl]-5-isopropylpyrazole-4-carbonyl}piperazin-1-yl)ethanol
• 别名: 2-[4-({1-[4-(4-fluorophenyl)-5-methyl-2-pyrimidinyl]-5-isopropyl-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): 1.9575515
• LogD (pH = 7.4): 2.9879029
• Log P: 3.0456054
• 摩尔折射率: 126.4113 cm^3
• 极化性: 48.07734 Å^3
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.27
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5