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

• ChemBase编号: 628829
• 分子式: C25H31FN6O
• 平均质量: 450.5516432
• 单一同位素质量: 450.25433786
• SMILES: c1(c(n(c2nc(c(cn2)C)c2ccc(cc2)F)nc1)C(C)C)C(=O)N1CCN(CC1)C(C)C
• Canonical SMILES: Fc1ccc(cc1)c1nc(ncc1C)n1ncc(c1C(C)C)C(=O)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C25H31FN6O/c1-16(2)23-21(24(33)31-12-10-30(11-13-31)17(3)4)15-28-32(23)25-27-14-18(5)22(29-25)19-6-8-20(26)9-7-19/h6-9,14-17H,10-13H2,1-5H3
• InChIKey: KEFSCDJEBNGFOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7547543
• LogD (pH = 7.4): 4.2748585
• Log P: 4.5090904
• 摩尔折射率: 129.2864 cm^3
• 极化性: 49.28794 Å^3
• 极化表面积: 67.15 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: 4.34
• LOG S: -4.5
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3