2-{4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-1H-pyrazol-1-yl}-4-(5-methylfuran-2-yl)pyrimidine

• ChemBase编号: 441557
• 分子式: C24H23FN6O2
• 平均质量: 446.4768232
• 单一同位素质量: 446.18665223
• SMILES: c1(c(n(c2nc(c3oc(cc3)C)ccn2)nc1)C)C(=O)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1ccc(o1)C
• InChI: InChI=1S/C24H23FN6O2/c1-16-3-8-22(33-16)21-9-10-26-24(28-21)31-17(2)20(15-27-31)23(32)30-13-11-29(12-14-30)19-6-4-18(25)5-7-19/h3-10,15H,11-14H2,1-2H3
• InChIKey: KQBOXGIYIJFLNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methyl-1H-pyrazol-1-yl}-4-(5-methylfuran-2-yl)pyrimidine
• IUPAC传统名: 2-{4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl}-4-(5-methylfuran-2-yl)pyrimidine
• 别名: 2-(4-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-5-methyl-1H-pyrazol-1-yl)-4-(5-methyl-2-furyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.4847734
• LogD (pH = 7.4): 3.4857073
• Log P: 3.4857192
• 摩尔折射率: 124.1213 cm^3
• 极化性: 46.194923 Å^3
• 极化表面积: 80.29 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: 3.03
• LOG S: -6.46
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4