1-cyclohexyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 646419
• 分子式: C16H18F3N5O
• 平均质量: 353.3422296
• 单一同位素质量: 353.14634488
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NC(C(F)(F)F)c1ncccc1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C16H18F3N5O/c17-16(18,19)14(12-8-4-5-9-20-12)21-15(25)13-10-24(23-22-13)11-6-2-1-3-7-11/h4-5,8-11,14H,1-3,6-7H2,(H,21,25)
• InChIKey: BMOYMWPODJIKMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.722637
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0265958
• LogD (pH = 7.4): 3.017045
• Log P: 3.0349925
• 摩尔折射率: 95.0646 cm^3
• 极化性: 31.119347 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: 2.29
• LOG S: -5.37
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4