4-(5-cyclopropyl-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}-1H-pyrazole-4-carbonyl)piperazine-1-carbaldehyde

• ChemBase编号: 319632
• 分子式: C23H21F3N6O2
• 平均质量: 470.4470496
• 单一同位素质量: 470.1678086
• SMILES: c1(c(n(c2nc(c3c(C(F)(F)F)cccc3)ccn2)nc1)C1CC1)C(=O)N1CCN(C=O)CC1
• Canonical SMILES: O=CN1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1nccc(n1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C23H21F3N6O2/c24-23(25,26)18-4-2-1-3-16(18)19-7-8-27-22(29-19)32-20(15-5-6-15)17(13-28-32)21(34)31-11-9-30(14-33)10-12-31/h1-4,7-8,13-15H,5-6,9-12H2
• InChIKey: AWJWGBGKOAEYBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-cyclopropyl-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}-1H-pyrazole-4-carbonyl)piperazine-1-carbaldehyde
• IUPAC传统名: 4-(5-cyclopropyl-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}pyrazole-4-carbonyl)piperazine-1-carbaldehyde
• 别名: 4-[(5-cyclopropyl-1-{4-[2-(trifluoromethyl)phenyl]-2-pyrimidinyl}-1H-pyrazol-4-yl)carbonyl]-1-piperazinecarbaldehyde

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.6718955
• LogD (pH = 7.4): 2.6719024
• Log P: 2.6719024
• 摩尔折射率: 118.8136 cm^3
• 极化性: 44.23603 Å^3
• 极化表面积: 84.22 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: 6
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.86
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4