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

• ChemBase编号: 492515
• 分子式: C17H19FN6O
• 平均质量: 342.3707632
• 单一同位素质量: 342.16043748
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N(CCc1cn(nc1)C)C
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C17H19FN6O/c1-22(8-7-14-9-19-23(2)10-14)17(25)16-12-24(21-20-16)11-13-3-5-15(18)6-4-13/h3-6,9-10,12H,7-8,11H2,1-2H3
• InChIKey: ULJIXHAZWCOCHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-N-methyl-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-fluorobenzyl)-N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-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): 2.01214
• LogD (pH = 7.4): 2.012241
• Log P: 2.0122423
• 摩尔折射率: 114.9182 cm^3
• 极化性: 33.86831 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: 0.28
• LOG S: -3.81
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6