2-(4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}morpholin-3-yl)-N-[(2-fluorophenyl)methyl]acetamide

• ChemBase编号: 462912
• 分子式: C20H23FN4O3
• 平均质量: 386.4200232
• 单一同位素质量: 386.17541884
• SMILES: c1(C(=O)N2C(CC(=O)NCc3c(F)cccc3)COCC2)n[nH]c2c1CCC2
• Canonical SMILES: O=C(CC1COCCN1C(=O)c1n[nH]c2c1CCC2)NCc1ccccc1F
• InChI: InChI=1S/C20H23FN4O3/c21-16-6-2-1-4-13(16)11-22-18(26)10-14-12-28-9-8-25(14)20(27)19-15-5-3-7-17(15)23-24-19/h1-2,4,6,14H,3,5,7-12H2,(H,22,26)(H,23,24)
• InChIKey: NVMZCSPARFESMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}morpholin-3-yl)-N-[(2-fluorophenyl)methyl]acetamide
• IUPAC传统名: 2-(4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}morpholin-3-yl)-N-[(2-fluorophenyl)methyl]acetamide
• 别名: N-(2-fluorobenzyl)-2-[4-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)-3-morpholinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.827142
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5732191
• LogD (pH = 7.4): 1.5732228
• Log P: 1.5732229
• 摩尔折射率: 102.2345 cm^3
• 极化性: 38.026855 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: -0.32
• LOG S: -3.05
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5