1-[(4-fluorophenyl)methyl]-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 622207
• 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)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1nnn(c1)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H19FN6O/c1-11(7-15-8-12(2)20-21-15)19-17(25)16-10-24(23-22-16)9-13-3-5-14(18)6-4-13/h3-6,8,10-11H,7,9H2,1-2H3,(H,19,25)(H,20,21)
• InChIKey: AIERVAKQGSWUHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-fluorobenzyl)-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.832147
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9028095
• LogD (pH = 7.4): 1.904104
• Log P: 1.904135
• 摩尔折射率: 103.8037 cm^3
• 极化性: 33.86924 Å^3
• 极化表面积: 88.49 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: 4
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.55
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 6