N-[2-(2-fluorophenyl)-1-(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)ethyl]-N-methylthiophene-2-carboxamide

• ChemBase编号: 696005
• 分子式: C26H26FN5O2S
• 平均质量: 491.5803432
• 单一同位素质量: 491.17912432
• SMILES: c1(c2n(nc1)cccn2)C(=O)N1CCC(C(N(C(=O)c2sccc2)C)Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)c1cnn2c1nccc2)Cc1ccccc1F)C)c1cccs1
• InChI: InChI=1S/C26H26FN5O2S/c1-30(26(34)23-8-4-15-35-23)22(16-19-6-2-3-7-21(19)27)18-9-13-31(14-10-18)25(33)20-17-29-32-12-5-11-28-24(20)32/h2-8,11-12,15,17-18,22H,9-10,13-14,16H2,1H3
• InChIKey: SIFVBEWXNQCFFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-1-(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)ethyl]-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-(1-{pyrazolo[1,5-a]pyrimidine-3-carbonyl}piperidin-4-yl)ethyl]-N-methylthiophene-2-carboxamide
• 别名: N-{2-(2-fluorophenyl)-1-[1-(pyrazolo[1,5-a]pyrimidin-3-ylcarbonyl)-4-piperidinyl]ethyl}-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6479218
• LogD (pH = 7.4): 3.6479254
• Log P: 3.6479254
• 摩尔折射率: 144.0003 cm^3
• 极化性: 49.634987 Å^3
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.52
• LOG S: -5.67
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 6