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

• ChemBase编号: 314728
• 分子式: C17H16FN5O
• 平均质量: 325.3402432
• 单一同位素质量: 325.13388838
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCc1ncccc1C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)NCc1ncccc1C
• InChI: InChI=1S/C17H16FN5O/c1-12-5-4-8-19-15(12)9-20-17(24)16-11-23(22-21-16)10-13-6-2-3-7-14(13)18/h2-8,11H,9-10H2,1H3,(H,20,24)
• InChIKey: NEYIKBGXQQTIRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.584724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3913577
• LogD (pH = 7.4): 2.4484572
• Log P: 2.4492657
• 摩尔折射率: 98.7252 cm^3
• 极化性: 32.458004 Å^3
• 极化表面积: 72.7 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: 5
• 质子供体: 1
• Log P: 1.55
• LOG S: -4.52
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5