N-{[1-(4-fluorophenyl)cyclopentyl]methyl}-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 749046
• 分子式: C15H17FN4O
• 平均质量: 288.3200832
• 单一同位素质量: 288.1386394
• SMILES: c1(ncn[nH]1)C(=O)NCC1(c2ccc(cc2)F)CCCC1
• Canonical SMILES: O=C(c1ncn[nH]1)NCC1(CCCC1)c1ccc(cc1)F
• InChI: InChI=1S/C15H17FN4O/c16-12-5-3-11(4-6-12)15(7-1-2-8-15)9-17-14(21)13-18-10-19-20-13/h3-6,10H,1-2,7-9H2,(H,17,21)(H,18,19,20)
• InChIKey: NHSBYDBLSNSXQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(4-fluorophenyl)cyclopentyl]methyl}-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-{[1-(4-fluorophenyl)cyclopentyl]methyl}-2H-1,2,4-triazole-3-carboxamide
• 别名: N-{[1-(4-fluorophenyl)cyclopentyl]methyl}-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.194631
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2892249
• LogD (pH = 7.4): 1.2791027
• Log P: 2.3669927
• 摩尔折射率: 78.2253 cm^3
• 极化性: 28.72106 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4