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

• ChemBase编号: 593918
• 分子式: C18H21FN6O
• 平均质量: 356.3973432
• 单一同位素质量: 356.17608754
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)c1nnn(c1)Cc1ccc(cc1)F)Cc1nccn1C
• InChI: InChI=1S/C18H21FN6O/c1-3-9-24(13-17-20-8-10-23(17)2)18(26)16-12-25(22-21-16)11-14-4-6-15(19)7-5-14/h4-8,10,12H,3,9,11,13H2,1-2H3
• InChIKey: PNNQSKIDDSJIJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.804855
• LogD (pH = 7.4): 2.3357642
• Log P: 2.3534238
• 摩尔折射率: 107.7109 cm^3
• 极化性: 35.704136 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.23
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 7