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

• ChemBase编号: 679607
• 分子式: C23H27FN6O2
• 平均质量: 438.4978832
• 单一同位素质量: 438.21795235
• SMILES: c1(c(n(c2nc(c3c(F)cccc3)ccn2)nc1)C(C)C)C(=O)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)C(=O)c1cnn(c1C(C)C)c1nccc(n1)c1ccccc1F
• InChI: InChI=1S/C23H27FN6O2/c1-16(2)21-18(22(32)29-11-9-28(10-12-29)13-14-31)15-26-30(21)23-25-8-7-20(27-23)17-5-3-4-6-19(17)24/h3-8,15-16,31H,9-14H2,1-2H3
• InChIKey: YGNFSWPTTSFKQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-(propan-2-yl)-1H-pyrazole-4-carbonyl}piperazin-1-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{1-[4-(2-fluorophenyl)pyrimidin-2-yl]-5-isopropylpyrazole-4-carbonyl}piperazin-1-yl)ethanol
• 别名: 2-[4-({1-[4-(2-fluorophenyl)-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): 1.4441301
• LogD (pH = 7.4): 2.4744813
• Log P: 2.5321841
• 摩尔折射率: 121.3701 cm^3
• 极化性: 46.325424 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: 2.63
• LOG S: -3.43
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 5