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

• ChemBase编号: 352864
• 分子式: C18H18FN5O
• 平均质量: 339.3668232
• 单一同位素质量: 339.14953844
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)NC(Cc1ncccc1)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)Cc1ccc(cc1)F)Cc1ccccn1
• InChI: InChI=1S/C18H18FN5O/c1-13(10-16-4-2-3-9-20-16)21-18(25)17-12-24(23-22-17)11-14-5-7-15(19)8-6-14/h2-9,12-13H,10-11H2,1H3,(H,21,25)
• InChIKey: CIFBFRBXXHRHRF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.832417
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5461524
• LogD (pH = 7.4): 2.588843
• Log P: 2.589432
• 摩尔折射率: 102.8022 cm^3
• 极化性: 34.364315 Å^3
• 极化表面积: 72.7 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: 1.54
• LOG S: -4.79
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6