N-[1-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide

• ChemBase编号: 401536
• 分子式: C26H29FN4O2S
• 平均质量: 480.5974632
• 单一同位素质量: 480.19952541
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(C(N(C(=O)c2sccc2)C)Cc2c(F)cccc2)CC1
• Canonical SMILES: O=C(N(C(C1CCN(CC1)C(=O)c1n[nH]c2c1CCC2)Cc1ccccc1F)C)c1cccs1
• InChI: InChI=1S/C26H29FN4O2S/c1-30(25(32)23-10-5-15-34-23)22(16-18-6-2-3-8-20(18)27)17-11-13-31(14-12-17)26(33)24-19-7-4-9-21(19)28-29-24/h2-3,5-6,8,10,15,17,22H,4,7,9,11-14,16H2,1H3,(H,28,29)
• InChIKey: VHLWJSRIYVZPKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide
• IUPAC传统名: N-[1-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-4-yl)-2-(2-fluorophenyl)ethyl]-N-methylthiophene-2-carboxamide
• 别名: N-{2-(2-fluorophenyl)-1-[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-4-piperidinyl]ethyl}-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Log P: 4.430012
• 摩尔折射率: 132.5128 cm^3
• 极化性: 49.017033 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.948037
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.430008
• LogD (pH = 7.4): 4.4300117

Provided by Chembridge

• Log P: 3.24
• LOG S: -6.5
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1