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

• ChemBase编号: 705108
• 分子式: C26H26FN5O2S
• 平均质量: 491.5803432
• 单一同位素质量: 491.17912432
• SMILES: c1(nn2c(c1)nccc2)C(=O)N1CCC(C(N(C(=O)c2sccc2)C)Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(c1cc2n(n1)cccn2)N1CCC(CC1)C(N(C(=O)c1cccs1)C)Cc1ccccc1F
• InChI: InChI=1S/C26H26FN5O2S/c1-30(26(34)23-8-4-15-35-23)22(16-19-6-2-3-7-20(19)27)18-9-13-31(14-10-18)25(33)21-17-24-28-11-5-12-32(24)29-21/h2-8,11-12,15,17-18,22H,9-10,13-14,16H2,1H3
• InChIKey: PVDHRRQIBLYZKV-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-2-carbonyl}piperidin-4-yl)ethyl]-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-1-(1-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}piperidin-4-yl)ethyl]-N-methylthiophene-2-carboxamide
• 别名: N-{2-(2-fluorophenyl)-1-[1-(pyrazolo[1,5-a]pyrimidin-2-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): 4.0337753
• LogD (pH = 7.4): 4.033776
• Log P: 4.033776
• 摩尔折射率: 143.6283 cm^3
• 极化性: 49.634964 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: -5.69
• 极化表面积: 70.81 Å^2
• 可自由旋转的化学键: 6