N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide

• ChemBase编号: 703879
• 分子式: C16H19FN4O2
• 平均质量: 318.3460632
• 单一同位素质量: 318.14920409
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)NCC1(c2c(F)cccc2)CCCC1
• Canonical SMILES: O=C(Cc1n[nH]c(=O)[nH]1)NCC1(CCCC1)c1ccccc1F
• InChI: InChI=1S/C16H19FN4O2/c17-12-6-2-1-5-11(12)16(7-3-4-8-16)10-18-14(22)9-13-19-15(23)21-20-13/h1-2,5-6H,3-4,7-10H2,(H,18,22)(H2,19,20,21,23)
• InChIKey: ZPNOACMTBWKWLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide
• IUPAC传统名: N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamide
• 别名: N-{[1-(2-fluorophenyl)cyclopentyl]methyl}-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 8.2311325
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0725796
• LogD (pH = 7.4): 2.018353
• Log P: 2.073325
• 摩尔折射率: 82.0821 cm^3
• 极化性: 31.300976 Å^3
• 极化表面积: 82.59 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: 3
• 质子供体: 3
• Log P: 0.96
• LOG S: -2.34
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 5