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

• ChemBase编号: 317298
• 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)N(CCc1c[nH]nc1)C
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)N(CCc1c[nH]nc1)C
• InChI: InChI=1S/C16H17FN6O/c1-22(7-6-13-8-18-19-9-13)16(24)15-11-23(21-20-15)10-12-2-4-14(17)5-3-12/h2-5,8-9,11H,6-7,10H2,1H3,(H,18,19)
• InChIKey: DTVKZGDGYBXMLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.29559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8884251
• LogD (pH = 7.4): 1.8885643
• Log P: 1.8885661
• 摩尔折射率: 99.7022 cm^3
• 极化性: 32.116367 Å^3
• 极化表面积: 79.7 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: 5
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.57
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6