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

• ChemBase编号: 506055
• 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)C(C)C
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)N(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C18H21FN6O/c1-13(2)25(12-17-20-8-9-23(17)3)18(26)16-11-24(22-21-16)10-14-4-6-15(19)7-5-14/h4-9,11,13H,10,12H2,1-3H3
• InChIKey: PBWIITGBPMLGDG-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-(propan-2-yl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-N-isopropyl-N-[(1-methylimidazol-2-yl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-fluorobenzyl)-N-isopropyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]-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): 1.699048
• LogD (pH = 7.4): 2.229827
• Log P: 2.2474763
• 摩尔折射率: 107.6057 cm^3
• 极化性: 35.70412 Å^3
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.17
• LOG S: -3.47
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5