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

• ChemBase编号: 732400
• 分子式: C16H17FN6O
• 平均质量: 328.3441832
• 单一同位素质量: 328.14478741
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NC(c1cn(nc1)C)C
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)NC(c1cnn(c1)C)C
• InChI: InChI=1S/C16H17FN6O/c1-11(13-7-18-22(2)9-13)19-16(24)15-10-23(21-20-15)8-12-3-5-14(17)6-4-12/h3-7,9-11H,8H2,1-2H3,(H,19,24)
• InChIKey: QORDNPGFWWXLFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.715058
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9164029
• LogD (pH = 7.4): 1.9164604
• Log P: 1.91648
• 摩尔折射率: 109.6853 cm^3
• 极化性: 32.03757 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.02
• LOG S: -4.84
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5