1-[(2-fluorophenyl)methyl]-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 702673
• 分子式: C19H23FN6O
• 平均质量: 370.4239232
• 单一同位素质量: 370.19173761
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCCCn1c(ncc1)C(C)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C19H23FN6O/c1-14(2)18-21-9-11-25(18)10-5-8-22-19(27)17-13-26(24-23-17)12-15-6-3-4-7-16(15)20/h3-4,6-7,9,11,13-14H,5,8,10,12H2,1-2H3,(H,22,27)
• InChIKey: JSLQWTVTPFJDDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-[3-(2-isopropylimidazol-1-yl)propyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.722037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7095708
• LogD (pH = 7.4): 2.522856
• Log P: 2.6810453
• 摩尔折射率: 112.1985 cm^3
• 极化性: 37.54145 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.87
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 8