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

• ChemBase编号: 651160
• 分子式: C19H18F3N5O2
• 平均质量: 405.3737296
• 单一同位素质量: 405.1412595
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)NCC(Oc1cnccc1)C
• Canonical SMILES: CC(Oc1cccnc1)CNC(=O)c1nnn(c1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H18F3N5O2/c1-13(29-15-6-4-8-23-10-15)9-24-18(28)17-12-27(26-25-17)11-14-5-2-3-7-16(14)19(20,21)22/h2-8,10,12-13H,9,11H2,1H3,(H,24,28)
• InChIKey: FVYULYFBDSCWRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.68932
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8578484
• LogD (pH = 7.4): 2.9247096
• Log P: 2.9256706
• 摩尔折射率: 110.3219 cm^3
• 极化性: 36.531624 Å^3
• 极化表面积: 81.93 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: 6
• 质子供体: 1
• Log P: 2.68
• LOG S: -5.25
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 7