1-[(2,6-difluorophenyl)methyl]-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 760104
• 分子式: C17H18F2N6O
• 平均质量: 360.3612264
• 单一同位素质量: 360.15101567
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)NCCCn1c(ncc1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)NCCCn1ccnc1C
• InChI: InChI=1S/C17H18F2N6O/c1-12-20-7-9-24(12)8-3-6-21-17(26)16-11-25(23-22-16)10-13-14(18)4-2-5-15(13)19/h2,4-5,7,9,11H,3,6,8,10H2,1H3,(H,21,26)
• InChIKey: DQOJNEYAFAVCDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-N-[3-(2-methylimidazol-1-yl)propyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,6-difluorobenzyl)-N-[3-(2-methyl-1H-imidazol-1-yl)propyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.721865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.56734526
• LogD (pH = 7.4): 1.335233
• Log P: 1.5802251
• 摩尔折射率: 103.2135 cm^3
• 极化性: 33.640648 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.3
• LOG S: -5.1
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7