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

• ChemBase编号: 447691
• 分子式: C26H25FN6OS
• 平均质量: 488.5797032
• 单一同位素质量: 488.17945867
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)C1CC1)C(=O)N1CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)c1cnn(c1C1CC1)c1ncc(c(n1)c1cccs1)C
• InChI: InChI=1S/C26H25FN6OS/c1-17-15-28-26(30-23(17)22-3-2-14-35-22)33-24(18-4-5-18)21(16-29-33)25(34)32-12-10-31(11-13-32)20-8-6-19(27)7-9-20/h2-3,6-9,14-16,18H,4-5,10-13H2,1H3
• InChIKey: ZXDHTMNPCRURPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-cyclopropyl-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-1H-pyrazol-1-yl}-5-methyl-4-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 2-{5-cyclopropyl-4-[4-(4-fluorophenyl)piperazine-1-carbonyl]pyrazol-1-yl}-5-methyl-4-(thiophen-2-yl)pyrimidine
• 别名: 2-(5-cyclopropyl-4-{[4-(4-fluorophenyl)-1-piperazinyl]carbonyl}-1H-pyrazol-1-yl)-5-methyl-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): 4.9393063
• LogD (pH = 7.4): 4.940238
• Log P: 4.94025
• 摩尔折射率: 135.7052 cm^3
• 极化性: 50.929585 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: 3.91
• LOG S: -8.38
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5