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

• ChemBase编号: 439887
• 分子式: C21H19F3N6O2
• 平均质量: 444.4097696
• 单一同位素质量: 444.15215854
• SMILES: c1(c(n(c2nc(c3c(C(F)(F)F)cccc3)ccn2)nc1)C)C(=O)N1CCN(C=O)CC1
• Canonical SMILES: O=CN1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H19F3N6O2/c1-14-16(19(32)29-10-8-28(13-31)9-11-29)12-26-30(14)20-25-7-6-18(27-20)15-4-2-3-5-17(15)21(22,23)24/h2-7,12-13H,8-11H2,1H3
• InChIKey: VHJYLYVZTXMKMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-methyl-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}-1H-pyrazole-4-carbonyl)piperazine-1-carbaldehyde
• IUPAC传统名: 4-(5-methyl-1-{4-[2-(trifluoromethyl)phenyl]pyrimidin-2-yl}pyrazole-4-carbonyl)piperazine-1-carbaldehyde
• 别名: 4-[(5-methyl-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): 2.248124
• LogD (pH = 7.4): 2.248133
• Log P: 2.2481332
• 摩尔折射率: 111.6202 cm^3
• 极化性: 41.29889 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.89
• LOG S: -3.12
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 3