N-[3-(pyridin-3-yl)propyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 446771
• 分子式: C19H18F3N5O
• 平均质量: 389.3743296
• 单一同位素质量: 389.14634488
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)NCCCc1cnccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C(F)(F)F)NCCCc1cccnc1
• InChI: InChI=1S/C19H18F3N5O/c20-19(21,22)16-8-2-1-7-15(16)12-27-13-17(25-26-27)18(28)24-10-4-6-14-5-3-9-23-11-14/h1-3,5,7-9,11,13H,4,6,10,12H2,(H,24,28)
• InChIKey: GZBNLZWPKDBCNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(pyridin-3-yl)propyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[3-(pyridin-3-yl)propyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-[3-(3-pyridinyl)propyl]-1-[2-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.722799
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2302928
• LogD (pH = 7.4): 3.3213995
• Log P: 3.322749
• 摩尔折射率: 109.3195 cm^3
• 极化性: 35.785934 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -5.75
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7