4-{1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}piperazine-1-carbaldehyde

• ChemBase编号: 678431
• 分子式: C21H21FN6O3
• 平均质量: 424.4282432
• 单一同位素质量: 424.16591678
• SMILES: c1(c(n(c2nc(c3cc(c(cc3)OC)F)ccn2)nc1)C)C(=O)N1CCN(C=O)CC1
• Canonical SMILES: O=CN1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1ccc(c(c1)F)OC
• InChI: InChI=1S/C21H21FN6O3/c1-14-16(20(30)27-9-7-26(13-29)8-10-27)12-24-28(14)21-23-6-5-18(25-21)15-3-4-19(31-2)17(22)11-15/h3-6,11-13H,7-10H2,1-2H3
• InChIKey: VDEQEALFKPSJOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}piperazine-1-carbaldehyde
• IUPAC传统名: 4-{1-[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]-5-methylpyrazole-4-carbonyl}piperazine-1-carbaldehyde
• 别名: 4-({1-[4-(3-fluoro-4-methoxyphenyl)-2-pyrimidinyl]-5-methyl-1H-pyrazol-4-yl}carbonyl)-1-piperazinecarbaldehyde

理论计算性质

JChem

• 极化性: 42.427505 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3553061
• LogD (pH = 7.4): 1.3553152
• Log P: 1.3553153
• 摩尔折射率: 112.3261 cm^3

Provided by Chembridge

• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 7
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.47