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

• ChemBase编号: 493682
• 分子式: C25H25FN6OS
• 平均质量: 476.5690032
• 单一同位素质量: 476.17945867
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C(C)C)C(=O)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)c1cnn(c1C(C)C)c1nccc(n1)c1cccs1
• InChI: InChI=1S/C25H25FN6OS/c1-17(2)23-20(16-28-32(23)25-27-10-9-21(29-25)22-4-3-15-34-22)24(33)31-13-11-30(12-14-31)19-7-5-18(26)6-8-19/h3-10,15-17H,11-14H2,1-2H3
• InChIKey: LGGNKIONAWZUTH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.8896103
• LogD (pH = 7.4): 4.8905425
• Log P: 4.8905544
• 摩尔折射率: 132.4662 cm^3
• 极化性: 49.892773 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: 5
• 质子供体: 0
• Log P: 4.19
• LOG S: -7.47
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4